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

C11H10Cl2O2 — CID 170499387

IUPAC5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C=CCCCl
InChIInChI=1S/C11H10Cl2O2/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14)15/h1,3-5,7H,2,6H2,(H,14,15)
InChIKeyHQENMURLWLYVDM-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.68
Rot. Bonds4

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

5-chloro-2-(4-chlorobut-1-enyl)benzoic acid (PubChem CID 170499387) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
PubChem CID170499387
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C=CCCCl
InChIInChI=1S/C11H10Cl2O2/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14)15/h1,3-5,7H,2,6H2,(H,14,15)
InChIKeyHQENMURLWLYVDM-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
CID 170499773
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid?
The IUPAC name of 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid (CID 170499387) is 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid is O=C(O)c1cc(Cl)ccc1C=CCCCl.
What is the InChIKey of 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid?
The InChIKey is HQENMURLWLYVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14)15/h1,3-5,7H,2,6H2,(H,14,15).
What are the key properties of 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid?
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid has a molecular weight of 245.10 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chlorobut-1-enyl)benzoic acid is sourced from PubChem (CID 170499387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).