(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile

C22H17FN2O — CID 26967915

IUPAC(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(/C(C#N)=C/c2cc(C(=O)c3ccccc3F)cn2C)c1
InChIInChI=1S/C22H17FN2O/c1-15-6-5-7-16(10-15)17(13-24)11-19-12-18(14-25(19)2)22(26)20-8-3-4-9-21(20)23/h3-12,14H,1-2H3/b17-11+
InChIKeyUHQKQQPAKDKNNB-GZTJUZNOSA-N
MW344.39 g/mol
LogP4.77
Rot. Bonds4

About (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile

(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile (PubChem CID 26967915) has the molecular formula C22H17FN2O and a molecular weight of 344.39 g/mol. Its IUPAC name is (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
PubChem CID26967915
Molecular FormulaC22H17FN2O
Molecular Weight344.39 g/mol
Exact Mass344.13
IUPAC Name(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(/C(C#N)=C/c2cc(C(=O)c3ccccc3F)cn2C)c1
InChIInChI=1S/C22H17FN2O/c1-15-6-5-7-16(10-15)17(13-24)11-19-12-18(14-25(19)2)22(26)20-8-3-4-9-21(20)23/h3-12,14H,1-2H3/b17-11+
InChIKeyUHQKQQPAKDKNNB-GZTJUZNOSA-N
XLogP4.77
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 20850324
3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
CID 2991587
(2,3-difluorophenyl)-(3-methylphenyl)methanone
CID 63987550
(3-bromo-5-methylphenyl)-(2-fluorophenyl)methanone
CID 114965994
(2-fluorophenyl)-(5-methyl-3-pyridinyl)methanone
CID 115373956
(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 11694153
1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
CID 43340362
[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone
CID 170888862
2-(3-methylbenzoyl)benzoic acid
CID 2801746
(2-fluorophenyl)-(3-iodophenyl)methanone
CID 24722822
3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3525897
(3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 55120964

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile (CID 26967915) is (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile is Cc1cccc(/C(C#N)=C/c2cc(C(=O)c3ccccc3F)cn2C)c1.
What is the InChIKey of (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is UHQKQQPAKDKNNB-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H17FN2O/c1-15-6-5-7-16(10-15)17(13-24)11-19-12-18(14-25(19)2)22(26)20-8-3-4-9-21(20)23/h3-12,14H,1-2H3/b17-11+.
What are the key properties of (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile?
(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 344.39 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 26967915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).