3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

C25H21NO7 — CID 44963500

IUPAC3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3oc2=O)cc1OC
InChIInChI=1S/C25H21NO7/c1-15-20-10-9-19(32-14-16-4-7-18(8-5-16)26(28)29)13-22(20)33-25(27)24(15)17-6-11-21(30-2)23(12-17)31-3/h4-13H,14H2,1-3H3
InChIKeyJRJQQJSQLRYLHL-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.27
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (PubChem CID 44963500) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
PubChem CID44963500
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3oc2=O)cc1OC
InChIInChI=1S/C25H21NO7/c1-15-20-10-9-19(32-14-16-4-7-18(8-5-16)26(28)29)13-22(20)33-25(27)24(15)17-6-11-21(30-2)23(12-17)31-3/h4-13H,14H2,1-3H3
InChIKeyJRJQQJSQLRYLHL-UHFFFAOYSA-N
XLogP5.27
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 44963701
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (CID 44963500) is 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is COc1ccc(-c2c(C)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The InChIKey is JRJQQJSQLRYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-15-20-10-9-19(32-14-16-4-7-18(8-5-16)26(28)29)13-22(20)33-25(27)24(15)17-6-11-21(30-2)23(12-17)31-3/h4-13H,14H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one has a molecular weight of 447.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 44963500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).