8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one

C17H10F2O4 — CID 71511144

IUPAC8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(C(=O)c3ccc(F)c(F)c3)c(O)ccc12
InChIInChI=1S/C17H10F2O4/c1-8-6-14(21)23-17-10(8)3-5-13(20)15(17)16(22)9-2-4-11(18)12(19)7-9/h2-7,20H,1H3
InChIKeyPCPQUUQMNLKTBA-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.32
Rot. Bonds2

About 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one

8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 71511144) has the molecular formula C17H10F2O4 and a molecular weight of 316.26 g/mol. Its IUPAC name is 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID71511144
Molecular FormulaC17H10F2O4
Molecular Weight316.26 g/mol
Exact Mass316.05
IUPAC Name8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(C(=O)c3ccc(F)c(F)c3)c(O)ccc12
InChIInChI=1S/C17H10F2O4/c1-8-6-14(21)23-17-10(8)3-5-13(20)15(17)16(22)9-2-4-11(18)12(19)7-9/h2-7,20H,1H3
InChIKeyPCPQUUQMNLKTBA-UHFFFAOYSA-N
XLogP3.32
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
8-(furan-2-carbonyl)-7-hydroxy-4-methylchromen-2-one
CID 45104609
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378
8-[(E)-3-(furan-2-yl)prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one
CID 6073975
7-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967871
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
7-hydroxy-8-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methylchromen-2-one
CID 6842564
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
(3,4-difluorophenyl)-(2,4,5-trimethylphenyl)methanone
CID 64985055

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one (CID 71511144) is 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2c(C(=O)c3ccc(F)c(F)c3)c(O)ccc12.
What is the InChIKey of 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is PCPQUUQMNLKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2O4/c1-8-6-14(21)23-17-10(8)3-5-13(20)15(17)16(22)9-2-4-11(18)12(19)7-9/h2-7,20H,1H3.
What are the key properties of 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one?
8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 316.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 71511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).