(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate

C19H15ClO4 — CID 129041847

IUPAC(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
SMILESCCc1ccc2oc(=O)c(C(=O)Oc3cc(C)cc(Cl)c3)cc2c1
InChIInChI=1S/C19H15ClO4/c1-3-12-4-5-17-13(8-12)9-16(19(22)24-17)18(21)23-15-7-11(2)6-14(20)10-15/h4-10H,3H2,1-2H3
InChIKeyZWSQVCPZTRELRP-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.54
Rot. Bonds3

About (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate

(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate (PubChem CID 129041847) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
PubChem CID129041847
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
SMILESCCc1ccc2oc(=O)c(C(=O)Oc3cc(C)cc(Cl)c3)cc2c1
InChIInChI=1S/C19H15ClO4/c1-3-12-4-5-17-13(8-12)9-16(19(22)24-17)18(21)23-15-7-11(2)6-14(20)10-15/h4-10H,3H2,1-2H3
InChIKeyZWSQVCPZTRELRP-UHFFFAOYSA-N
XLogP4.54
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-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

Related Compounds

(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
CID 132538049
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate?
The IUPAC name of (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate (CID 129041847) is (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate is CCc1ccc2oc(=O)c(C(=O)Oc3cc(C)cc(Cl)c3)cc2c1.
What is the InChIKey of (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate?
The InChIKey is ZWSQVCPZTRELRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-3-12-4-5-17-13(8-12)9-16(19(22)24-17)18(21)23-15-7-11(2)6-14(20)10-15/h4-10H,3H2,1-2H3.
What are the key properties of (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate?
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 129041847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).