ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate

C18H13ClO4 — CID 10245979

IUPACethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)23-18(16)21/h3-10H,2H2,1H3
InChIKeyIEILXEYYPYUMKW-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.29
Rot. Bonds3

About ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate

ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate (PubChem CID 10245979) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate
PubChem CID10245979
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Nameethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)23-18(16)21/h3-10H,2H2,1H3
InChIKeyIEILXEYYPYUMKW-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate 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 ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate (CID 10245979) is ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate?
The InChIKey is IEILXEYYPYUMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)23-18(16)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate?
ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate has a molecular weight of 328.75 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate is sourced from PubChem (CID 10245979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).