3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid

C11H11ClO3 — CID 170476796

IUPAC3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C=CCCO)c1
InChIInChI=1S/C11H11ClO3/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7,13H,2,4H2,(H,14,15)
InChIKeyJTHWCHLRHWEZSI-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid

3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid (PubChem CID 170476796) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid
PubChem CID170476796
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C=CCCO)c1
InChIInChI=1S/C11H11ClO3/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7,13H,2,4H2,(H,14,15)
InChIKeyJTHWCHLRHWEZSI-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477050
3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170500039
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
3-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487995
3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
CID 170487170
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973
3-amino-5-(4-hydroxybut-1-enyl)pyridine-2-carboxylic acid
CID 170476900
1-[5-(4-hydroxybut-1-enyl)-3-pyridinyl]ethanone
CID 170476646
3-(3,5-dichlorophenyl)prop-2-enyl hydrogen carbonate
CID 175062030
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid?
The IUPAC name of 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid (CID 170476796) is 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid is O=C(O)c1cc(Cl)cc(C=CCCO)c1.
What is the InChIKey of 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid?
The InChIKey is JTHWCHLRHWEZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7,13H,2,4H2,(H,14,15).
What are the key properties of 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid?
3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid is sourced from PubChem (CID 170476796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).