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77016-76-3 | Benzonitrile, 4-[(2-oxo-5,7-dipropoxy-2H-1-benzopyran-3-yl)carbonyl]-
CAS No: 77016-76-3 Catalog No: AG00573Q MDL No:
Product Description
Catalog Number:
AG00573Q
Chemical Name:
Benzonitrile, 4-[(2-oxo-5,7-dipropoxy-2H-1-benzopyran-3-yl)carbonyl]-
CAS Number:
77016-76-3
Molecular Formula:
C23H21NO5
Molecular Weight:
391.4165
IUPAC Name:
4-(2-oxo-5,7-dipropoxychromene-3-carbonyl)benzonitrile
InChI:
InChI=1S/C23H21NO5/c1-3-9-27-17-11-20(28-10-4-2)18-13-19(23(26)29-21(18)12-17)22(25)16-7-5-15(14-24)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3
InChI Key:
NUDZKVQQXIZGGO-UHFFFAOYSA-N
SMILES:
CCCOc1cc(OCCC)cc2c1cc(c(=O)o2)C(=O)c1ccc(cc1)C#N
Properties
Complexity:
670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.142g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
391.423g/mol
Monoisotopic Mass:
391.142g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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