[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate

C17H13ClO3 — CID 169006940

IUPAC[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
SMILESC/C(=C\C(=O)c1ccccc1)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO3/c1-12(11-16(19)13-5-3-2-4-6-13)21-17(20)14-7-9-15(18)10-8-14/h2-11H,1H3/b12-11+
InChIKeyZMQCLFYCEKQQTN-VAWYXSNFSA-N
MW300.74 g/mol
LogP4.28
Rot. Bonds4

About [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate

[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate (PubChem CID 169006940) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
PubChem CID169006940
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
SMILESC/C(=C\C(=O)c1ccccc1)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO3/c1-12(11-16(19)13-5-3-2-4-6-13)21-17(20)14-7-9-15(18)10-8-14/h2-11H,1H3/b12-11+
InChIKeyZMQCLFYCEKQQTN-VAWYXSNFSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
CID 169006937
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 3-phenylprop-2-enoate
CID 169006927
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
CID 162308474
CID 162308474
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917

Frequently Asked Questions

What is the IUPAC name of [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate?
The IUPAC name of [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate (CID 169006940) is [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate is C/C(=C\C(=O)c1ccccc1)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate?
The InChIKey is ZMQCLFYCEKQQTN-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-12(11-16(19)13-5-3-2-4-6-13)21-17(20)14-7-9-15(18)10-8-14/h2-11H,1H3/b12-11+.
What are the key properties of [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate?
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate has a molecular weight of 300.74 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 169006940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).