(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide

C33H24ClN3O — CID 94844520

IUPAC(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H24ClN3O/c34-29-16-18-30(19-17-29)37-31(25-12-6-2-7-13-25)21-27(32(37)26-14-8-3-9-15-26)20-28(22-35)33(38)36-23-24-10-4-1-5-11-24/h1-21H,23H2,(H,36,38)/b28-20-
InChIKeyKHCIHGYNILJKMU-RRAHZORUSA-N
MW514.03 g/mol
LogP7.69
Rot. Bonds7

About (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide

(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 94844520) has the molecular formula C33H24ClN3O and a molecular weight of 514.03 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
PubChem CID94844520
Molecular FormulaC33H24ClN3O
Molecular Weight514.03 g/mol
Exact Mass513.16
IUPAC Name(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H24ClN3O/c34-29-16-18-30(19-17-29)37-31(25-12-6-2-7-13-25)21-27(32(37)26-14-8-3-9-15-26)20-28(22-35)33(38)36-23-24-10-4-1-5-11-24/h1-21H,23H2,(H,36,38)/b28-20-
InChIKeyKHCIHGYNILJKMU-RRAHZORUSA-N
XLogP7.69
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide with MolForge

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Related Compounds

N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 124534435
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide
CID 51342257
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126069407
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 17373373
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide (CID 94844520) is (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide is N#C/C(=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is KHCIHGYNILJKMU-RRAHZORUSA-N. The full InChI is InChI=1S/C33H24ClN3O/c34-29-16-18-30(19-17-29)37-31(25-12-6-2-7-13-25)21-27(32(37)26-14-8-3-9-15-26)20-28(22-35)33(38)36-23-24-10-4-1-5-11-24/h1-21H,23H2,(H,36,38)/b28-20-.
What are the key properties of (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide?
(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 514.03 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 94844520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).