(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate

C23H14ClFO4 — CID 7747780

IUPAC(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
SMILESCc1cc2oc(-c3ccccc3)c(OC(=O)c3ccccc3F)c(=O)c2cc1Cl
InChIInChI=1S/C23H14ClFO4/c1-13-11-19-16(12-17(13)24)20(26)22(21(28-19)14-7-3-2-4-8-14)29-23(27)15-9-5-6-10-18(15)25/h2-12H,1H3
InChIKeyYKJSOOVJDFMVIH-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.78
Rot. Bonds3

About (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate

(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate (PubChem CID 7747780) has the molecular formula C23H14ClFO4 and a molecular weight of 408.81 g/mol. Its IUPAC name is (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
PubChem CID7747780
Molecular FormulaC23H14ClFO4
Molecular Weight408.81 g/mol
Exact Mass408.06
IUPAC Name(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
SMILESCc1cc2oc(-c3ccccc3)c(OC(=O)c3ccccc3F)c(=O)c2cc1Cl
InChIInChI=1S/C23H14ClFO4/c1-13-11-19-16(12-17(13)24)20(26)22(21(28-19)14-7-3-2-4-8-14)29-23(27)15-9-5-6-10-18(15)25/h2-12H,1H3
InChIKeyYKJSOOVJDFMVIH-UHFFFAOYSA-N
XLogP5.78
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 21001040
[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-oxochromene-3-carboxylate
CID 21001559
6-chloro-3-[(4-chlorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 7747603
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
CID 1178206
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate?
The IUPAC name of (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate (CID 7747780) is (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate.
What is the SMILES notation for (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate?
The canonical SMILES for (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate is Cc1cc2oc(-c3ccccc3)c(OC(=O)c3ccccc3F)c(=O)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate?
The InChIKey is YKJSOOVJDFMVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFO4/c1-13-11-19-16(12-17(13)24)20(26)22(21(28-19)14-7-3-2-4-8-14)29-23(27)15-9-5-6-10-18(15)25/h2-12H,1H3.
What are the key properties of (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate?
(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate has a molecular weight of 408.81 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate is sourced from PubChem (CID 7747780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).