[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate

C11H11ClO3 — CID 55562885

IUPAC[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
SMILESC/C=C/COC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C11H11ClO3/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h2-5,7,13H,6H2,1H3/b3-2+
InChIKeySVNWWXRODBCVED-NSCUHMNNSA-N
MW226.66 g/mol
LogP2.78
Rot. Bonds3

About [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate

[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate (PubChem CID 55562885) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
PubChem CID55562885
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
SMILESC/C=C/COC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C11H11ClO3/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h2-5,7,13H,6H2,1H3/b3-2+
InChIKeySVNWWXRODBCVED-NSCUHMNNSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 2-hydroxy-4-methoxybenzoate
CID 55562993
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342399
1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one
CID 123190592
[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate
CID 132581641
pyridin-2-ylmethyl 4-chloro-2-hydroxybenzoate
CID 43054090
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500066
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate (CID 55562885) is [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate is C/C=C/COC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is SVNWWXRODBCVED-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h2-5,7,13H,6H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate?
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 226.66 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 55562885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).