ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate

C25H22BrNO3 — CID 177376140

IUPACethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C25H22BrNO3/c1-3-30-25(29)24(28)27-22-14-12-19(13-15-22)23(18-8-5-4-6-9-18)17(2)20-10-7-11-21(26)16-20/h4-16H,3H2,1-2H3,(H,27,28)/b23-17-
InChIKeyYHGHHOSSIWSCNC-QJOMJCCJSA-N
MW464.36 g/mol
LogP5.93
Rot. Bonds5

About ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate

ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate (PubChem CID 177376140) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate
PubChem CID177376140
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Nameethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C25H22BrNO3/c1-3-30-25(29)24(28)27-22-14-12-19(13-15-22)23(18-8-5-4-6-9-18)17(2)20-10-7-11-21(26)16-20/h4-16H,3H2,1-2H3,(H,27,28)/b23-17-
InChIKeyYHGHHOSSIWSCNC-QJOMJCCJSA-N
XLogP5.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate (CID 177376140) is ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2cccc(Br)c2)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate?
The InChIKey is YHGHHOSSIWSCNC-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-3-30-25(29)24(28)27-22-14-12-19(13-15-22)23(18-8-5-4-6-9-18)17(2)20-10-7-11-21(26)16-20/h4-16H,3H2,1-2H3,(H,27,28)/b23-17-.
What are the key properties of ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate?
ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate has a molecular weight of 464.36 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate is sourced from PubChem (CID 177376140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).