4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate

C16H10ClO3- — CID 7918870

IUPAC4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/p-1/b10-3+
InChIKeyLOYDPLGHYGKNBM-XCVCLJGOSA-M
MW285.71 g/mol
LogP2.60
Rot. Bonds4

About 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate

4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 7918870) has the molecular formula C16H10ClO3- and a molecular weight of 285.71 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID7918870
Molecular FormulaC16H10ClO3-
Molecular Weight285.71 g/mol
Exact Mass285.03
IUPAC Name4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/p-1/b10-3+
InChIKeyLOYDPLGHYGKNBM-XCVCLJGOSA-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

(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(E)-3-(4-chlorophenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 10852278
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
CID 76562419
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
CID 7811833

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate (CID 7918870) is 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate is O=C([O-])c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is LOYDPLGHYGKNBM-XCVCLJGOSA-M. The full InChI is InChI=1S/C16H11ClO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/p-1/b10-3+.
What are the key properties of 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]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 4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 7918870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).