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652968-78-0 | 4H-1-Benzopyran-4-one, 5-methoxy-3-[(1Z)-2-(4-nitrophenyl)ethenyl]-
CAS No: 652968-78-0 Catalog No: AG00H5TQ MDL No:
Product Description
Catalog Number:
AG00H5TQ
Chemical Name:
4H-1-Benzopyran-4-one, 5-methoxy-3-[(1Z)-2-(4-nitrophenyl)ethenyl]-
CAS Number:
652968-78-0
Molecular Formula:
C18H13NO5
Molecular Weight:
323.2995
IUPAC Name:
5-methoxy-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
InChI:
InChI=1S/C18H13NO5/c1-23-15-3-2-4-16-17(15)18(20)13(11-24-16)8-5-12-6-9-14(10-7-12)19(21)22/h2-11H,1H3
InChI Key:
AYOUWVKODHZEML-UHFFFAOYSA-N
SMILES:
COc1cccc2c1c(=O)c(co2)/C=C\c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.079g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.304g/mol
Monoisotopic Mass:
323.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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