7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

C25H20ClFO5 — CID 44963509

IUPAC7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(OCc4ccc(F)cc4Cl)cc3oc2=O)cc1OC
InChIInChI=1S/C25H20ClFO5/c1-14-19-8-7-18(31-13-16-4-6-17(27)11-20(16)26)12-22(19)32-25(28)24(14)15-5-9-21(29-2)23(10-15)30-3/h4-12H,13H2,1-3H3
InChIKeyQPZNTOAWILJBBF-UHFFFAOYSA-N
MW454.88 g/mol
LogP6.16
Rot. Bonds6

About 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (PubChem CID 44963509) has the molecular formula C25H20ClFO5 and a molecular weight of 454.88 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
PubChem CID44963509
Molecular FormulaC25H20ClFO5
Molecular Weight454.88 g/mol
Exact Mass454.10
IUPAC Name7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(OCc4ccc(F)cc4Cl)cc3oc2=O)cc1OC
InChIInChI=1S/C25H20ClFO5/c1-14-19-8-7-18(31-13-16-4-6-17(27)11-20(16)26)12-22(19)32-25(28)24(14)15-5-9-21(29-2)23(10-15)30-3/h4-12H,13H2,1-3H3
InChIKeyQPZNTOAWILJBBF-UHFFFAOYSA-N
XLogP6.16
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 2018267
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 44963701
7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 2244077
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one
CID 2235023
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (CID 44963509) is 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is COc1ccc(-c2c(C)c3ccc(OCc4ccc(F)cc4Cl)cc3oc2=O)cc1OC.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The InChIKey is QPZNTOAWILJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFO5/c1-14-19-8-7-18(31-13-16-4-6-17(27)11-20(16)26)12-22(19)32-25(28)24(14)15-5-9-21(29-2)23(10-15)30-3/h4-12H,13H2,1-3H3.
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one has a molecular weight of 454.88 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is sourced from PubChem (CID 44963509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).