ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate

C25H20ClNO2 — CID 164679544

IUPACethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccccc1C#Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H20ClNO2/c1-2-29-25(28)18-24(20-8-4-3-5-9-20)27-23-11-7-6-10-21(23)15-12-19-13-16-22(26)17-14-19/h3-11,13-14,16-18,27H,2H2,1H3/b24-18-
InChIKeyZLJFDAANSMNMGC-MOHJPFBDSA-N
MW401.89 g/mol
LogP5.76
Rot. Bonds5

About ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate

ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate (PubChem CID 164679544) has the molecular formula C25H20ClNO2 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
PubChem CID164679544
Molecular FormulaC25H20ClNO2
Molecular Weight401.89 g/mol
Exact Mass401.12
IUPAC Nameethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccccc1C#Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H20ClNO2/c1-2-29-25(28)18-24(20-8-4-3-5-9-20)27-23-11-7-6-10-21(23)15-12-19-13-16-22(26)17-14-19/h3-11,13-14,16-18,27H,2H2,1H3/b24-18-
InChIKeyZLJFDAANSMNMGC-MOHJPFBDSA-N
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate
CID 68544553
ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate
CID 66486835
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate
CID 175047738
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate (CID 164679544) is ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate is CCOC(=O)/C=C(\Nc1ccccc1C#Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate?
The InChIKey is ZLJFDAANSMNMGC-MOHJPFBDSA-N. The full InChI is InChI=1S/C25H20ClNO2/c1-2-29-25(28)18-24(20-8-4-3-5-9-20)27-23-11-7-6-10-21(23)15-12-19-13-16-22(26)17-14-19/h3-11,13-14,16-18,27H,2H2,1H3/b24-18-.
What are the key properties of ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate?
ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate has a molecular weight of 401.89 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate is sourced from PubChem (CID 164679544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).