1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile

C24H19N3O — CID 145493969

IUPAC1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile
SMILESC=C(O)c1ccc(-n2cc(C#N)c(-c3cccn3-c3ccccc3)c2)cc1C
InChIInChI=1S/C24H19N3O/c1-17-13-21(10-11-22(17)18(2)28)26-15-19(14-25)23(16-26)24-9-6-12-27(24)20-7-4-3-5-8-20/h3-13,15-16,28H,2H2,1H3
InChIKeyFIVREEXFSDDPLT-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.64
Rot. Bonds4

About 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile

1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile (PubChem CID 145493969) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile
PubChem CID145493969
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile
SMILESC=C(O)c1ccc(-n2cc(C#N)c(-c3cccn3-c3ccccc3)c2)cc1C
InChIInChI=1S/C24H19N3O/c1-17-13-21(10-11-22(17)18(2)28)26-15-19(14-25)23(16-26)24-9-6-12-27(24)20-7-4-3-5-8-20/h3-13,15-16,28H,2H2,1H3
InChIKeyFIVREEXFSDDPLT-UHFFFAOYSA-N
XLogP5.64
TPSA53.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile
CID 145494085
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile
CID 145494356
1-phenyl-2-(2,4,6-trimethylphenyl)pyrrole
CID 102583859
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59477521
4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile
CID 145494084
1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile
CID 145494248
5-(3-cyano-4-phenylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 59477683
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
ethenol;4-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrole-3-carbonitrile
CID 145493954

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile?
The IUPAC name of 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile (CID 145493969) is 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile is C=C(O)c1ccc(-n2cc(C#N)c(-c3cccn3-c3ccccc3)c2)cc1C.
What is the InChIKey of 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile?
The InChIKey is FIVREEXFSDDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O/c1-17-13-21(10-11-22(17)18(2)28)26-15-19(14-25)23(16-26)24-9-6-12-27(24)20-7-4-3-5-8-20/h3-13,15-16,28H,2H2,1H3.
What are the key properties of 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile?
1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile has a molecular weight of 365.44 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile is sourced from PubChem (CID 145493969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).