4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid

C14H13ClO5 — CID 20990338

IUPAC4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
SMILESCc1cc(=O)oc2cc(OCCCC(=O)O)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-8-5-14(18)20-11-7-12(10(15)6-9(8)11)19-4-2-3-13(16)17/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyVPIIVXWPLQRPOM-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.00
Rot. Bonds5

About 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid

4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid (PubChem CID 20990338) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
PubChem CID20990338
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
SMILESCc1cc(=O)oc2cc(OCCCC(=O)O)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-8-5-14(18)20-11-7-12(10(15)6-9(8)11)19-4-2-3-13(16)17/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyVPIIVXWPLQRPOM-UHFFFAOYSA-N
XLogP3.00
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic 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

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 4793959
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropylcarbamoyl)acetamide
CID 4823286
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
The IUPAC name of 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid (CID 20990338) is 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid.
What is the SMILES notation for 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
The canonical SMILES for 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid is Cc1cc(=O)oc2cc(OCCCC(=O)O)c(Cl)cc12.
What is the InChIKey of 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
The InChIKey is VPIIVXWPLQRPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-8-5-14(18)20-11-7-12(10(15)6-9(8)11)19-4-2-3-13(16)17/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid has a molecular weight of 296.71 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid is sourced from PubChem (CID 20990338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).