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10223-94-6 | 1,3-Cyclohexanedicarboxylic acid, 2-[4-(acetyloxy)phenyl]-4,6-dioxo-5-[(phenylamino)carbonyl]-, 1,3-diethyl ester
CAS No: 10223-94-6 Catalog No: AG0006ZL MDL No:
Product Description
Catalog Number:
AG0006ZL
Chemical Name:
1,3-Cyclohexanedicarboxylic acid, 2-[4-(acetyloxy)phenyl]-4,6-dioxo-5-[(phenylamino)carbonyl]-, 1,3-diethyl ester
CAS Number:
10223-94-6
Molecular Formula:
C27H27NO9
Molecular Weight:
509.5046
IUPAC Name:
diethyl 2-(4-acetyloxyphenyl)-4,6-dioxo-5-(phenylcarbamoyl)cyclohexane-1,3-dicarboxylate
InChI:
InChI=1S/C27H27NO9/c1-4-35-26(33)20-19(16-11-13-18(14-12-16)37-15(3)29)21(27(34)36-5-2)24(31)22(23(20)30)25(32)28-17-9-7-6-8-10-17/h6-14,19-22H,4-5H2,1-3H3,(H,28,32)
InChI Key:
BUPREBNYEZJLMM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1C(c2ccc(cc2)OC(=O)C)C(C(=O)OCC)C(=O)C(C1=O)C(=O)Nc1ccccc1
NSC Number:
135099
Properties
Complexity:
848
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
509.169g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
509.511g/mol
Monoisotopic Mass:
509.169g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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