1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile

C27H29FN2 — CID 145494248

IUPAC1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile
SMILESC=C(CCC)c1ccc(-n2cc(C#N)c(-c3cc(C)ccc3F)c2)cc1CCCC
InChIInChI=1S/C27H29FN2/c1-5-7-9-21-15-23(11-12-24(21)20(4)8-6-2)30-17-22(16-29)26(18-30)25-14-19(3)10-13-27(25)28/h10-15,17-18H,4-9H2,1-3H3
InChIKeyXMVZIAWMOZLCHR-UHFFFAOYSA-N
MW400.54 g/mol
LogP7.62
Rot. Bonds8

About 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile

1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile (PubChem CID 145494248) has the molecular formula C27H29FN2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile
PubChem CID145494248
Molecular FormulaC27H29FN2
Molecular Weight400.54 g/mol
Exact Mass400.23
IUPAC Name1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile
SMILESC=C(CCC)c1ccc(-n2cc(C#N)c(-c3cc(C)ccc3F)c2)cc1CCCC
InChIInChI=1S/C27H29FN2/c1-5-7-9-21-15-23(11-12-24(21)20(4)8-6-2)30-17-22(16-29)26(18-30)25-14-19(3)10-13-27(25)28/h10-15,17-18H,4-9H2,1-3H3
InChIKeyXMVZIAWMOZLCHR-UHFFFAOYSA-N
XLogP7.62
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoro-5-methylphenyl)-4-methylbenzonitrile
CID 172915416
4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile
CID 145494084
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991
4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile
CID 145494085
2-(2-fluoro-5-methoxyphenyl)-4-methylbenzonitrile
CID 172915420
4-chloro-2-ethyl-1-pent-1-en-2-ylbenzene
CID 166154173
5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile
CID 145493977
4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile
CID 145494356
2-fluoro-6-(2-fluoro-5-methylphenyl)benzonitrile
CID 114898449
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile (CID 145494248) is 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile is C=C(CCC)c1ccc(-n2cc(C#N)c(-c3cc(C)ccc3F)c2)cc1CCCC.
What is the InChIKey of 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile?
The InChIKey is XMVZIAWMOZLCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2/c1-5-7-9-21-15-23(11-12-24(21)20(4)8-6-2)30-17-22(16-29)26(18-30)25-14-19(3)10-13-27(25)28/h10-15,17-18H,4-9H2,1-3H3.
What are the key properties of 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile?
1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile has a molecular weight of 400.54 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4-pent-1-en-2-ylphenyl)-4-(2-fluoro-5-methylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 145494248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).