(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate

C20H18O5 — CID 7796060

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(C)cc3C)cc(=O)oc2c1
InChIInChI=1S/C20H18O5/c1-12-4-6-16(13(2)8-12)20(22)24-11-14-9-19(21)25-18-10-15(23-3)5-7-17(14)18/h4-10H,11H2,1-3H3
InChIKeyWVCJLKMSCFRZPQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.78
Rot. Bonds4

About (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate

(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate (PubChem CID 7796060) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
PubChem CID7796060
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(C)cc3C)cc(=O)oc2c1
InChIInChI=1S/C20H18O5/c1-12-4-6-16(13(2)8-12)20(22)24-11-14-9-19(21)25-18-10-15(23-3)5-7-17(14)18/h4-10H,11H2,1-3H3
InChIKeyWVCJLKMSCFRZPQ-UHFFFAOYSA-N
XLogP3.78
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 5-(tert-butylsulfamoyl)-2-methylbenzoate
CID 71904931
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate (CID 7796060) is (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate is COc1ccc2c(COC(=O)c3ccc(C)cc3C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate?
The InChIKey is WVCJLKMSCFRZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-12-4-6-16(13(2)8-12)20(22)24-11-14-9-19(21)25-18-10-15(23-3)5-7-17(14)18/h4-10H,11H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate has a molecular weight of 338.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 7796060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).