(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate

C20H18O4 — CID 7382063

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C20H18O4/c1-12-5-4-6-15(7-12)20(22)23-11-16-10-19(21)24-18-9-14(3)13(2)8-17(16)18/h4-10H,11H2,1-3H3
InChIKeyPMBZEAVVCVRLLZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.08
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate (PubChem CID 7382063) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
PubChem CID7382063
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C20H18O4/c1-12-5-4-6-15(7-12)20(22)23-11-16-10-19(21)24-18-9-14(3)13(2)8-17(16)18/h4-10H,11H2,1-3H3
InChIKeyPMBZEAVVCVRLLZ-UHFFFAOYSA-N
XLogP4.08
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.08
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-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(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 4-amino-3-nitrobenzoate
CID 7891148
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate (CID 7382063) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate is Cc1cccc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
The InChIKey is PMBZEAVVCVRLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-5-4-6-15(7-12)20(22)23-11-16-10-19(21)24-18-9-14(3)13(2)8-17(16)18/h4-10H,11H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 4.08, 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 3-methylbenzoate is sourced from PubChem (CID 7382063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).