(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one

C27H25ClN2O3 — CID 46555322

IUPAC(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H25ClN2O3/c1-33-25-10-6-5-9-22(25)19-24(20-7-3-2-4-8-20)27(32)30-17-15-29(16-18-30)26(31)21-11-13-23(28)14-12-21/h2-14,19H,15-18H2,1H3/b24-19+
InChIKeyJTMMHCQFKKDCIW-LYBHJNIJSA-N
MW460.96 g/mol
LogP4.87
Rot. Bonds5

About (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one

(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one (PubChem CID 46555322) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
PubChem CID46555322
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H25ClN2O3/c1-33-25-10-6-5-9-22(25)19-24(20-7-3-2-4-8-20)27(32)30-17-15-29(16-18-30)26(31)21-11-13-23(28)14-12-21/h2-14,19H,15-18H2,1H3/b24-19+
InChIKeyJTMMHCQFKKDCIW-LYBHJNIJSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
CID 46538687
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 39290149
3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
CID 72692928
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844226
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylprop-2-en-1-one
CID 1321834
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
(Z)-2-(4-chlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83954995
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 55551303

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one (CID 46555322) is (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one is COc1ccccc1/C=C(/C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is JTMMHCQFKKDCIW-LYBHJNIJSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-33-25-10-6-5-9-22(25)19-24(20-7-3-2-4-8-20)27(32)30-17-15-29(16-18-30)26(31)21-11-13-23(28)14-12-21/h2-14,19H,15-18H2,1H3/b24-19+.
What are the key properties of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 460.96 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 46555322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).