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

C25H20O4 — CID 7229157

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3-c3ccccc3)c2cc1C
InChIInChI=1S/C25H20O4/c1-16-12-22-19(14-24(26)29-23(22)13-17(16)2)15-28-25(27)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyLWAAPTZLJDEVCF-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.43
Rot. Bonds4

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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate (PubChem CID 7229157) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
PubChem CID7229157
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3-c3ccccc3)c2cc1C
InChIInChI=1S/C25H20O4/c1-16-12-22-19(14-24(26)29-23(22)13-17(16)2)15-28-25(27)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyLWAAPTZLJDEVCF-UHFFFAOYSA-N
XLogP5.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.43
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-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(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-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46812034
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(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 5-chloro-2-methoxybenzoate
CID 7235618
(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
CID 7490468

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate (CID 7229157) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccccc3-c3ccccc3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate?
The InChIKey is LWAAPTZLJDEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c1-16-12-22-19(14-24(26)29-23(22)13-17(16)2)15-28-25(27)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate has a molecular weight of 384.43 g/mol, XLogP of 5.43, 4 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-phenylbenzoate is sourced from PubChem (CID 7229157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).