2-(5-chloro-4-oxochromen-3-ylidene)acetic acid

C11H7ClO4 — CID 139755998

IUPAC2-(5-chloro-4-oxochromen-3-ylidene)acetic acid
SMILESO=C(O)C=C1COc2cccc(Cl)c2C1=O
InChIInChI=1S/C11H7ClO4/c12-7-2-1-3-8-10(7)11(15)6(5-16-8)4-9(13)14/h1-4H,5H2,(H,13,14)
InChIKeyUPZSPXIKXDIPPX-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.93
Rot. Bonds1

About 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid

2-(5-chloro-4-oxochromen-3-ylidene)acetic acid (PubChem CID 139755998) has the molecular formula C11H7ClO4 and a molecular weight of 238.63 g/mol. Its IUPAC name is 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-4-oxochromen-3-ylidene)acetic acid
PubChem CID139755998
Molecular FormulaC11H7ClO4
Molecular Weight238.63 g/mol
Exact Mass238.00
IUPAC Name2-(5-chloro-4-oxochromen-3-ylidene)acetic acid
SMILESO=C(O)C=C1COc2cccc(Cl)c2C1=O
InChIInChI=1S/C11H7ClO4/c12-7-2-1-3-8-10(7)11(15)6(5-16-8)4-9(13)14/h1-4H,5H2,(H,13,14)
InChIKeyUPZSPXIKXDIPPX-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(5-chloro-4-oxochromen-3-ylidene)acetic 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

5-chloro-4-methyl-2H-chromene-3-carboxylic acid
CID 84725566
2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid
CID 139756012
2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid
CID 139756017
(2Z)-2-(4-chloro-5-hydroxyfluoren-9-ylidene)acetic acid
CID 82578817
(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84628624
(3E)-3-benzylidene-8-chlorochromen-4-one
CID 16637322
(2Z)-2-(1H-isochromen-4-ylidene)acetic acid
CID 134230447
(2E)-2-[3-(2-chloro-6-fluorophenyl)cyclopent-2-en-1-ylidene]acetic acid
CID 82298291
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
4-chloro-3-phenacylidene-2-benzofuran-1-one
CID 54013212
(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid?
The IUPAC name of 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid (CID 139755998) is 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid.
What is the SMILES notation for 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid?
The canonical SMILES for 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid is O=C(O)C=C1COc2cccc(Cl)c2C1=O.
What is the InChIKey of 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid?
The InChIKey is UPZSPXIKXDIPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO4/c12-7-2-1-3-8-10(7)11(15)6(5-16-8)4-9(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid?
2-(5-chloro-4-oxochromen-3-ylidene)acetic acid has a molecular weight of 238.63 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-oxochromen-3-ylidene)acetic acid is sourced from PubChem (CID 139755998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).