(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate

C20H18O4 — CID 2629840

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C20H18O4/c1-12-4-6-14(3)17(8-12)20(22)23-11-15-10-19(21)24-18-9-13(2)5-7-16(15)18/h4-10H,11H2,1-3H3
InChIKeyYKQINHLWBSXBHA-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.08
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate (PubChem CID 2629840) 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 2,5-dimethylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
PubChem CID2629840
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C20H18O4/c1-12-4-6-14(3)17(8-12)20(22)23-11-15-10-19(21)24-18-9-13(2)5-7-16(15)18/h4-10H,11H2,1-3H3
InChIKeyYKQINHLWBSXBHA-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

(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2630298
(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate (CID 2629840) is (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate?
The InChIKey is YKQINHLWBSXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-4-6-14(3)17(8-12)20(22)23-11-15-10-19(21)24-18-9-13(2)5-7-16(15)18/h4-10H,11H2,1-3H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2,5-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 2,5-dimethylbenzoate is sourced from PubChem (CID 2629840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).