[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate

C16H13ClO2 — CID 5372534

IUPAC[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+
InChIKeyBUPZCMFDGQPRLW-QPJJXVBHSA-N
MW272.73 g/mol
LogP4.21
Rot. Bonds4

About [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate

[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate (PubChem CID 5372534) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
PubChem CID5372534
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+
InChIKeyBUPZCMFDGQPRLW-QPJJXVBHSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
CID 78535520
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
[(E)-3-phenylprop-2-enyl] 2-(4-chloroanilino)acetate
CID 164678558
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681322
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate (CID 5372534) is [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate is O=C(OC/C=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate?
The InChIKey is BUPZCMFDGQPRLW-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate?
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate has a molecular weight of 272.73 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-chlorobenzoate is sourced from PubChem (CID 5372534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).