2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid

C25H26N2O2 — CID 86746857

IUPAC2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid
SMILESCCCCc1cc(C(C)C(=O)O)cn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H26N2O2/c1-3-4-8-23-14-22(18(2)25(28)29)17-27(23)16-19-10-12-20(13-11-19)24-9-6-5-7-21(24)15-26/h5-7,9-14,17-18H,3-4,8,16H2,1-2H3,(H,28,29)
InChIKeyZQIPSDXLYSSLRI-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.61
Rot. Bonds8

About 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid

2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid (PubChem CID 86746857) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid
PubChem CID86746857
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid
SMILESCCCCc1cc(C(C)C(=O)O)cn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H26N2O2/c1-3-4-8-23-14-22(18(2)25(28)29)17-27(23)16-19-10-12-20(13-11-19)24-9-6-5-7-21(24)15-26/h5-7,9-14,17-18H,3-4,8,16H2,1-2H3,(H,28,29)
InChIKeyZQIPSDXLYSSLRI-UHFFFAOYSA-N
XLogP5.61
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 19799551
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide
CID 19012299
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012386
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
CID 67828196
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
CID 174319947
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467

Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid?
The IUPAC name of 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid (CID 86746857) is 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid is CCCCc1cc(C(C)C(=O)O)cn1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid?
The InChIKey is ZQIPSDXLYSSLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-3-4-8-23-14-22(18(2)25(28)29)17-27(23)16-19-10-12-20(13-11-19)24-9-6-5-7-21(24)15-26/h5-7,9-14,17-18H,3-4,8,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid?
2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid has a molecular weight of 386.50 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 86746857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).