4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane

C12H13ClO3 — CID 143783958

IUPAC4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(Cl)c(C#CCO)c1
InChIInChI=1S/C10H7ClO3.C2H6/c11-9-4-3-8(10(13)14)6-7(9)2-1-5-12;1-2/h3-4,6,12H,5H2,(H,13,14);1-2H3
InChIKeyAOGQTTLRBPGDGK-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.41
Rot. Bonds1

About 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane

4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane (PubChem CID 143783958) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane.

Molecular Properties

Compound Name4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
PubChem CID143783958
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(Cl)c(C#CCO)c1
InChIInChI=1S/C10H7ClO3.C2H6/c11-9-4-3-8(10(13)14)6-7(9)2-1-5-12;1-2/h3-4,6,12H,5H2,(H,13,14);1-2H3
InChIKeyAOGQTTLRBPGDGK-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane 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

4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 143783959
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
CID 138985738
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
CID 169485014
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
4-chloro-3-ethylbenzoic acid
CID 21412279
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
3-chloro-N-(2,2-dimethylcyclopropyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81295895
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane?
The IUPAC name of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane (CID 143783958) is 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane.
What is the SMILES notation for 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane?
The canonical SMILES for 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane is CC.O=C(O)c1ccc(Cl)c(C#CCO)c1.
What is the InChIKey of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane?
The InChIKey is AOGQTTLRBPGDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3.C2H6/c11-9-4-3-8(10(13)14)6-7(9)2-1-5-12;1-2/h3-4,6,12H,5H2,(H,13,14);1-2H3.
What are the key properties of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane?
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane has a molecular weight of 240.69 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane is sourced from PubChem (CID 143783958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).