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

C23H16ClNO5 — CID 44963498

IUPAC3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C23H16ClNO5/c1-14-20-11-10-19(29-13-15-2-8-18(9-3-15)25(27)28)12-21(20)30-23(26)22(14)16-4-6-17(24)7-5-16/h2-12H,13H2,1H3
InChIKeyLSPRWSPTJRWSHE-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.91
Rot. Bonds5

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

3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (PubChem CID 44963498) has the molecular formula C23H16ClNO5 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
PubChem CID44963498
Molecular FormulaC23H16ClNO5
Molecular Weight421.84 g/mol
Exact Mass421.07
IUPAC Name3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C23H16ClNO5/c1-14-20-11-10-19(29-13-15-2-8-18(9-3-15)25(27)28)12-21(20)30-23(26)22(14)16-4-6-17(24)7-5-16/h2-12H,13H2,1H3
InChIKeyLSPRWSPTJRWSHE-UHFFFAOYSA-N
XLogP5.91
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
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
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
3-(4-chlorophenyl)-7-[(4-ethenylphenyl)methoxy]-2-methylchromen-4-one
CID 2007357
7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (CID 44963498) is 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The InChIKey is LSPRWSPTJRWSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO5/c1-14-20-11-10-19(29-13-15-2-8-18(9-3-15)25(27)28)12-21(20)30-23(26)22(14)16-4-6-17(24)7-5-16/h2-12H,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one has a molecular weight of 421.84 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 44963498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).