(7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate

C18H13ClO4 — CID 2624196

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H13ClO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyQFTLQOYSUMAYNS-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.11
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate (PubChem CID 2624196) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
PubChem CID2624196
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H13ClO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyQFTLQOYSUMAYNS-UHFFFAOYSA-N
XLogP4.11
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate (CID 2624196) is (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate is Cc1ccc2c(COC(=O)c3ccccc3Cl)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
The InChIKey is QFTLQOYSUMAYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate has a molecular weight of 328.75 g/mol, XLogP of 4.11, 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-chlorobenzoate is sourced from PubChem (CID 2624196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).