4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid

C31H39NO2 — CID 143433071

IUPAC4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid
SMILESCC(C)(C)Cc1c(-c2ccccc2)cc(C2CCCCC2)n1-c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C31H39NO2/c1-31(2,3)22-29-27(24-12-6-4-7-13-24)21-28(25-14-8-5-9-15-25)32(29)26-19-17-23(18-20-26)11-10-16-30(33)34/h4,6-7,12-13,17-21,25H,5,8-11,14-16,22H2,1-3H3,(H,33,34)
InChIKeyLEJSSVIZLAZSMR-UHFFFAOYSA-N
MW457.66 g/mol
LogP8.19
Rot. Bonds8

About 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid

4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid (PubChem CID 143433071) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid
PubChem CID143433071
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid
SMILESCC(C)(C)Cc1c(-c2ccccc2)cc(C2CCCCC2)n1-c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C31H39NO2/c1-31(2,3)22-29-27(24-12-6-4-7-13-24)21-28(25-14-8-5-9-15-25)32(29)26-19-17-23(18-20-26)11-10-16-30(33)34/h4,6-7,12-13,17-21,25H,5,8-11,14-16,22H2,1-3H3,(H,33,34)
InChIKeyLEJSSVIZLAZSMR-UHFFFAOYSA-N
XLogP8.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]butanoic acid
CID 59214556
3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid
CID 24798001
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid
CID 143433107
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
azanide;cyclohexylazanide;dichloroplatinum(2+);bis(4-phenylbutanoic acid)
CID 145344960
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
CID 82514538
1-(2-hydroxypyrrolidin-1-yl)-4-(4-phenylphenyl)butan-1-one
CID 25198299
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 86174212

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid (CID 143433071) is 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid is CC(C)(C)Cc1c(-c2ccccc2)cc(C2CCCCC2)n1-c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid?
The InChIKey is LEJSSVIZLAZSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c1-31(2,3)22-29-27(24-12-6-4-7-13-24)21-28(25-14-8-5-9-15-25)32(29)26-19-17-23(18-20-26)11-10-16-30(33)34/h4,6-7,12-13,17-21,25H,5,8-11,14-16,22H2,1-3H3,(H,33,34).
What are the key properties of 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid?
4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid has a molecular weight of 457.66 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid is sourced from PubChem (CID 143433071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).