6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid

C12H9ClO5 — CID 102543472

IUPAC6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
SMILESCCOc1cc2oc(=O)c(C(=O)O)cc2cc1Cl
InChIInChI=1S/C12H9ClO5/c1-2-17-10-5-9-6(4-8(10)13)3-7(11(14)15)12(16)18-9/h3-5H,2H2,1H3,(H,14,15)
InChIKeyWJLRZDJWOHRQSA-UHFFFAOYSA-N
MW268.65 g/mol
LogP2.54
Rot. Bonds3

About 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid

6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid (PubChem CID 102543472) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
PubChem CID102543472
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
SMILESCCOc1cc2oc(=O)c(C(=O)O)cc2cc1Cl
InChIInChI=1S/C12H9ClO5/c1-2-17-10-5-9-6(4-8(10)13)3-7(11(14)15)12(16)18-9/h3-5H,2H2,1H3,(H,14,15)
InChIKeyWJLRZDJWOHRQSA-UHFFFAOYSA-N
XLogP2.54
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid 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

6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
CID 102543476
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307657
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid (CID 102543472) is 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid is CCOc1cc2oc(=O)c(C(=O)O)cc2cc1Cl.
What is the InChIKey of 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is WJLRZDJWOHRQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c1-2-17-10-5-9-6(4-8(10)13)3-7(11(14)15)12(16)18-9/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid?
6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 268.65 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 102543472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).