2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate

C17H15ClO3 — CID 19769137

IUPAC2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate
SMILESC=CC(COC(=O)c1ccc(O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H15ClO3/c1-2-12(13-6-4-3-5-7-13)11-21-17(20)14-8-9-16(19)15(18)10-14/h2-10,12,19H,1,11H2
InChIKeyAUPHIOYCOPWPQE-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.17
Rot. Bonds5

About 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate

2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate (PubChem CID 19769137) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Name2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate
PubChem CID19769137
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate
SMILESC=CC(COC(=O)c1ccc(O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H15ClO3/c1-2-12(13-6-4-3-5-7-13)11-21-17(20)14-8-9-16(19)15(18)10-14/h2-10,12,19H,1,11H2
InChIKeyAUPHIOYCOPWPQE-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.17
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

benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-chloro-4-hydroxybenzoate
CID 56695554
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
CID 95972136
(2S)-2-[(3-chloro-4-hydroxybenzoyl)amino]-2-phenylacetic acid
CID 29046743
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
(3S)-3-phenylpent-4-enoic acid
CID 92981953

Frequently Asked Questions

What is the IUPAC name of 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate?
The IUPAC name of 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate (CID 19769137) is 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate.
What is the SMILES notation for 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate?
The canonical SMILES for 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate is C=CC(COC(=O)c1ccc(O)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate?
The InChIKey is AUPHIOYCOPWPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-2-12(13-6-4-3-5-7-13)11-21-17(20)14-8-9-16(19)15(18)10-14/h2-10,12,19H,1,11H2.
What are the key properties of 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate?
2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate has a molecular weight of 302.76 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbut-3-enyl 3-chloro-4-hydroxybenzoate is sourced from PubChem (CID 19769137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).