(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate

C21H20O6 — CID 7561182

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C21H20O6/c1-12-7-16-14(9-20(22)27-19(16)8-13(12)2)11-26-21(23)17-10-15(24-3)5-6-18(17)25-4/h5-10H,11H2,1-4H3
InChIKeyXXQLKCBISLYDSU-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.78
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate (PubChem CID 7561182) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
PubChem CID7561182
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C21H20O6/c1-12-7-16-14(9-20(22)27-19(16)8-13(12)2)11-26-21(23)17-10-15(24-3)5-6-18(17)25-4/h5-10H,11H2,1-4H3
InChIKeyXXQLKCBISLYDSU-UHFFFAOYSA-N
XLogP3.78
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate 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-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate (CID 7561182) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate?
The InChIKey is XXQLKCBISLYDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-12-7-16-14(9-20(22)27-19(16)8-13(12)2)11-26-21(23)17-10-15(24-3)5-6-18(17)25-4/h5-10H,11H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate has a molecular weight of 368.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate is sourced from PubChem (CID 7561182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).