(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate

C19H14F2O4 — CID 7764002

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(F)cc3F)c2cc1C
InChIInChI=1S/C19H14F2O4/c1-10-5-15-12(7-18(22)25-17(15)6-11(10)2)9-24-19(23)14-4-3-13(20)8-16(14)21/h3-8H,9H2,1-2H3
InChIKeyQABHYDBBFCRHEZ-UHFFFAOYSA-N
MW344.31 g/mol
LogP4.05
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate (PubChem CID 7764002) has the molecular formula C19H14F2O4 and a molecular weight of 344.31 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
PubChem CID7764002
Molecular FormulaC19H14F2O4
Molecular Weight344.31 g/mol
Exact Mass344.09
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(F)cc3F)c2cc1C
InChIInChI=1S/C19H14F2O4/c1-10-5-15-12(7-18(22)25-17(15)6-11(10)2)9-24-19(23)14-4-3-13(20)8-16(14)21/h3-8H,9H2,1-2H3
InChIKeyQABHYDBBFCRHEZ-UHFFFAOYSA-N
XLogP4.05
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 46641278
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate (CID 7764002) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(F)cc3F)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate?
The InChIKey is QABHYDBBFCRHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O4/c1-10-5-15-12(7-18(22)25-17(15)6-11(10)2)9-24-19(23)14-4-3-13(20)8-16(14)21/h3-8H,9H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate has a molecular weight of 344.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate is sourced from PubChem (CID 7764002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).