2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid

C11H8Cl2O2 — CID 170467973

IUPAC2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
SMILESO=C(O)c1cc(C#CCCCl)ccc1Cl
InChIInChI=1S/C11H8Cl2O2/c12-6-2-1-3-8-4-5-10(13)9(7-8)11(14)15/h4-5,7H,2,6H2,(H,14,15)
InChIKeyYLFDUORVELMASE-UHFFFAOYSA-N
MW243.09 g/mol
LogP3.02
Rot. Bonds2

About 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid

2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid (PubChem CID 170467973) has the molecular formula C11H8Cl2O2 and a molecular weight of 243.09 g/mol. Its IUPAC name is 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
PubChem CID170467973
Molecular FormulaC11H8Cl2O2
Molecular Weight243.09 g/mol
Exact Mass241.99
IUPAC Name2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
SMILESO=C(O)c1cc(C#CCCCl)ccc1Cl
InChIInChI=1S/C11H8Cl2O2/c12-6-2-1-3-8-4-5-10(13)9(7-8)11(14)15/h4-5,7H,2,6H2,(H,14,15)
InChIKeyYLFDUORVELMASE-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
2-chloro-5-ethynylbenzoic acid
CID 18438663
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
CID 170468538

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid?
The IUPAC name of 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid (CID 170467973) is 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid is O=C(O)c1cc(C#CCCCl)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid?
The InChIKey is YLFDUORVELMASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O2/c12-6-2-1-3-8-4-5-10(13)9(7-8)11(14)15/h4-5,7H,2,6H2,(H,14,15).
What are the key properties of 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid?
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid has a molecular weight of 243.09 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170467973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).