4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile

C19H12F2N2O — CID 145494356

IUPAC4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile
SMILESC=C(O)c1ccc(-n2cc(C#N)c(-c3cc(F)cc(F)c3)c2)cc1
InChIInChI=1S/C19H12F2N2O/c1-12(24)13-2-4-18(5-3-13)23-10-15(9-22)19(11-23)14-6-16(20)8-17(21)7-14/h2-8,10-11,24H,1H2
InChIKeyUSKSOAXCLHHHKN-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.82
Rot. Bonds3

About 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile

4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile (PubChem CID 145494356) has the molecular formula C19H12F2N2O and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile
PubChem CID145494356
Molecular FormulaC19H12F2N2O
Molecular Weight322.31 g/mol
Exact Mass322.09
IUPAC Name4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile
SMILESC=C(O)c1ccc(-n2cc(C#N)c(-c3cc(F)cc(F)c3)c2)cc1
InChIInChI=1S/C19H12F2N2O/c1-12(24)13-2-4-18(5-3-13)23-10-15(9-22)19(11-23)14-6-16(20)8-17(21)7-14/h2-8,10-11,24H,1H2
InChIKeyUSKSOAXCLHHHKN-UHFFFAOYSA-N
XLogP4.82
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59477521
4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile
CID 145494085
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
4-(3-cyano-4-pyridin-4-ylpyrrol-1-yl)benzamide
CID 145494250
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile
CID 145493969
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 145494243
5-(3-cyano-4-phenylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 59477683
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile (CID 145494356) is 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile is C=C(O)c1ccc(-n2cc(C#N)c(-c3cc(F)cc(F)c3)c2)cc1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile?
The InChIKey is USKSOAXCLHHHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O/c1-12(24)13-2-4-18(5-3-13)23-10-15(9-22)19(11-23)14-6-16(20)8-17(21)7-14/h2-8,10-11,24H,1H2.
What are the key properties of 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile?
4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile has a molecular weight of 322.31 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 145494356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).