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

C19H15ClO4 — CID 7477032

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3Cl)c2cc1C
InChIInChI=1S/C19H15ClO4/c1-11-7-15-13(9-18(21)24-17(15)8-12(11)2)10-23-19(22)14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3
InChIKeyBYLPKHNSKOCVJZ-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.42
Rot. Bonds3

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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate (PubChem CID 7477032) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
PubChem CID7477032
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3Cl)c2cc1C
InChIInChI=1S/C19H15ClO4/c1-11-7-15-13(9-18(21)24-17(15)8-12(11)2)10-23-19(22)14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3
InChIKeyBYLPKHNSKOCVJZ-UHFFFAOYSA-N
XLogP4.42
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 46641278
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46812034
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate (CID 7477032) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccccc3Cl)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
The InChIKey is BYLPKHNSKOCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-11-7-15-13(9-18(21)24-17(15)8-12(11)2)10-23-19(22)14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate has a molecular weight of 342.78 g/mol, XLogP of 4.42, 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-chlorobenzoate is sourced from PubChem (CID 7477032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).