2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate

C16H10ClO3- — CID 42485639

IUPAC2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClO3/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,19,20)/p-1/b10-7+
InChIKeyHYKSOLYMHHFFIP-JXMROGBWSA-M
MW285.71 g/mol
LogP2.60
Rot. Bonds4

About 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate

2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate (PubChem CID 42485639) has the molecular formula C16H10ClO3- and a molecular weight of 285.71 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate.

Molecular Properties

Compound Name2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
PubChem CID42485639
Molecular FormulaC16H10ClO3-
Molecular Weight285.71 g/mol
Exact Mass285.03
IUPAC Name2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClO3/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,19,20)/p-1/b10-7+
InChIKeyHYKSOLYMHHFFIP-JXMROGBWSA-M
XLogP2.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate (CID 42485639) is 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate is O=C([O-])c1ccccc1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate?
The InChIKey is HYKSOLYMHHFFIP-JXMROGBWSA-M. The full InChI is InChI=1S/C16H11ClO3/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,19,20)/p-1/b10-7+.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate?
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate has a molecular weight of 285.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate is sourced from PubChem (CID 42485639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).