7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one

C24H18ClFO5 — CID 2064308

IUPAC7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(OCc4c(F)cccc4Cl)cc3oc2=O)cc1OC
InChIInChI=1S/C24H18ClFO5/c1-28-21-9-7-14(11-23(21)29-2)17-10-15-6-8-16(12-22(15)31-24(17)27)30-13-18-19(25)4-3-5-20(18)26/h3-12H,13H2,1-2H3
InChIKeyFDTANULBAFLYRD-UHFFFAOYSA-N
MW440.85 g/mol
LogP5.85
Rot. Bonds6

About 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one (PubChem CID 2064308) has the molecular formula C24H18ClFO5 and a molecular weight of 440.85 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
PubChem CID2064308
Molecular FormulaC24H18ClFO5
Molecular Weight440.85 g/mol
Exact Mass440.08
IUPAC Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(OCc4c(F)cccc4Cl)cc3oc2=O)cc1OC
InChIInChI=1S/C24H18ClFO5/c1-28-21-9-7-14(11-23(21)29-2)17-10-15-6-8-16(12-22(15)31-24(17)27)30-13-18-19(25)4-3-5-20(18)26/h3-12H,13H2,1-2H3
InChIKeyFDTANULBAFLYRD-UHFFFAOYSA-N
XLogP5.85
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 55.85
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

3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
7-[(2,6-difluorophenyl)methoxy]-3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one
CID 4967566
5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol
CID 3647867
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
CID 44963468
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
4-[(2-chloro-6-fluorophenyl)methoxy]-2-methoxybenzaldehyde
CID 11289413
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
2-bromo-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707422

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one (CID 2064308) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one is COc1ccc(-c2cc3ccc(OCc4c(F)cccc4Cl)cc3oc2=O)cc1OC.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one?
The InChIKey is FDTANULBAFLYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFO5/c1-28-21-9-7-14(11-23(21)29-2)17-10-15-6-8-16(12-22(15)31-24(17)27)30-13-18-19(25)4-3-5-20(18)26/h3-12H,13H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one?
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one has a molecular weight of 440.85 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one is sourced from PubChem (CID 2064308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).