6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid

C14H13ClO5 — CID 102543476

IUPAC6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
SMILESCC(C)COc1cc2oc(=O)c(C(=O)O)cc2cc1Cl
InChIInChI=1S/C14H13ClO5/c1-7(2)6-19-12-5-11-8(4-10(12)15)3-9(13(16)17)14(18)20-11/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyZJDFNNLPXVXBON-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.18
Rot. Bonds4

About 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid

6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid (PubChem CID 102543476) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
PubChem CID102543476
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
SMILESCC(C)COc1cc2oc(=O)c(C(=O)O)cc2cc1Cl
InChIInChI=1S/C14H13ClO5/c1-7(2)6-19-12-5-11-8(4-10(12)15)3-9(13(16)17)14(18)20-11/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyZJDFNNLPXVXBON-UHFFFAOYSA-N
XLogP3.18
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307657
7-chloro-8-(2-methylpropoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292745
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 10259154
5-(2-methylpropoxy)-4-oxochromene-3-carboxylic acid
CID 46703349
3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 92845763
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid (CID 102543476) is 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid is CC(C)COc1cc2oc(=O)c(C(=O)O)cc2cc1Cl.
What is the InChIKey of 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid?
The InChIKey is ZJDFNNLPXVXBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-7(2)6-19-12-5-11-8(4-10(12)15)3-9(13(16)17)14(18)20-11/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid?
6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 102543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).