(7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate

C20H18O4 — CID 2631021

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1
InChIInChI=1S/C20H18O4/c1-12-4-7-17-16(10-19(21)24-18(17)8-12)11-23-20(22)15-6-5-13(2)14(3)9-15/h4-10H,11H2,1-3H3
InChIKeyAIRNUSZQMYYBRN-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.08
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate

(7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate (PubChem CID 2631021) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate
PubChem CID2631021
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1
InChIInChI=1S/C20H18O4/c1-12-4-7-17-16(10-19(21)24-18(17)8-12)11-23-20(22)15-6-5-13(2)14(3)9-15/h4-10H,11H2,1-3H3
InChIKeyAIRNUSZQMYYBRN-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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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate (CID 2631021) is (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate is Cc1ccc2c(COC(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate?
The InChIKey is AIRNUSZQMYYBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-4-7-17-16(10-19(21)24-18(17)8-12)11-23-20(22)15-6-5-13(2)14(3)9-15/h4-10H,11H2,1-3H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate 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 (7-methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate is sourced from PubChem (CID 2631021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).