dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate

C20H19ClO4 — CID 102041385

IUPACdimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO4/c1-24-19(22)18(20(23)25-2)17(15-9-11-16(21)12-10-15)13-8-14-6-4-3-5-7-14/h3-13,17-18H,1-2H3/b13-8+
InChIKeyXJKRNRRBGTWJHW-MDWZMJQESA-N
MW358.82 g/mol
LogP4.10
Rot. Bonds6

About dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate

dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate (PubChem CID 102041385) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
PubChem CID102041385
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Namedimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO4/c1-24-19(22)18(20(23)25-2)17(15-9-11-16(21)12-10-15)13-8-14-6-4-3-5-7-14/h3-13,17-18H,1-2H3/b13-8+
InChIKeyXJKRNRRBGTWJHW-MDWZMJQESA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
CID 89319024
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
1-chloro-4-[(E,1R)-1,3-diphenylprop-2-enyl]benzene
CID 102471698
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate
CID 102028624
(E)-2-amino-4-(4-chlorophenyl)but-3-enoic acid
CID 70434643
dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
CID 101464221

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate (CID 102041385) is dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)C(/C=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate?
The InChIKey is XJKRNRRBGTWJHW-MDWZMJQESA-N. The full InChI is InChI=1S/C20H19ClO4/c1-24-19(22)18(20(23)25-2)17(15-9-11-16(21)12-10-15)13-8-14-6-4-3-5-7-14/h3-13,17-18H,1-2H3/b13-8+.
What are the key properties of dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate?
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate has a molecular weight of 358.82 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 102041385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).