[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C25H21ClO4 — CID 7844226

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)O[C@@H](C)C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClO4/c1-17(24(27)19-12-14-21(26)15-13-19)30-25(28)22(18-8-4-3-5-9-18)16-20-10-6-7-11-23(20)29-2/h3-17H,1-2H3/b22-16+/t17-/m0/s1
InChIKeyZEUPHFJZYUEVNK-JMMZKRSASA-N
MW420.89 g/mol
LogP5.70
Rot. Bonds7

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 7844226) has the molecular formula C25H21ClO4 and a molecular weight of 420.89 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID7844226
Molecular FormulaC25H21ClO4
Molecular Weight420.89 g/mol
Exact Mass420.11
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)O[C@@H](C)C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClO4/c1-17(24(27)19-12-14-21(26)15-13-19)30-25(28)22(18-8-4-3-5-9-18)16-20-10-6-7-11-23(20)29-2/h3-17H,1-2H3/b22-16+/t17-/m0/s1
InChIKeyZEUPHFJZYUEVNK-JMMZKRSASA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844256
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448203
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 55418905
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844273
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 46555322
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448198
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2638443
(Z)-2-(4-chlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83954995
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845689
(E)-N'-[2-(2-fluorophenoxy)propanoyl]-3-(2-methoxyphenyl)-2-phenylprop-2-enehydrazide
CID 55534762

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 7844226) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)O[C@@H](C)C(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is ZEUPHFJZYUEVNK-JMMZKRSASA-N. The full InChI is InChI=1S/C25H21ClO4/c1-17(24(27)19-12-14-21(26)15-13-19)30-25(28)22(18-8-4-3-5-9-18)16-20-10-6-7-11-23(20)29-2/h3-17H,1-2H3/b22-16+/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 420.89 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 7844226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).