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10118-54-4 | 1H-Pyrrole-3-carboxylic acid, 5-[[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl][4-(ethoxycarbonyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl]-2,4-dimethyl-, ethyl ester (9CI)
CAS No: 10118-54-4 Catalog No: AG0003WM MDL No:
Product Description
Catalog Number:
AG0003WM
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-[[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl][4-(ethoxycarbonyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl]-2,4-dimethyl-, ethyl ester (9CI)
CAS Number:
10118-54-4
Molecular Formula:
C28H35N3O6
Molecular Weight:
509.5940
IUPAC Name:
ethyl 5-[bis(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
InChI:
InChI=1S/C28H35N3O6/c1-10-35-26(32)19-13(4)23(29-16(19)7)22(24-14(5)20(17(8)30-24)27(33)36-11-2)25-15(6)21(18(9)31-25)28(34)37-12-3/h29-30H,10-12H2,1-9H3
InChI Key:
XCJYCVPCODWPOZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=C(C)C(=C(c2[nH]c(c(c2C)C(=O)OCC)C)c2[nH]c(c(c2C)C(=O)OCC)C)N=C1C
NSC Number:
81375
Properties
Complexity:
969
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
509.253g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
509.603g/mol
Monoisotopic Mass:
509.253g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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