1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid

C26H35NO3 — CID 142745638

IUPAC1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
SMILESC=CCCCCCCCCC(=O)c1cc(C(=O)O)n(CCCCc2ccccc2)c1
InChIInChI=1S/C26H35NO3/c1-2-3-4-5-6-7-8-12-18-25(28)23-20-24(26(29)30)27(21-23)19-14-13-17-22-15-10-9-11-16-22/h2,9-11,15-16,20-21H,1,3-8,12-14,17-19H2,(H,29,30)
InChIKeyAQDIKPDTGTYLAT-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.70
Rot. Bonds16

About 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid

1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid (PubChem CID 142745638) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
PubChem CID142745638
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
SMILESC=CCCCCCCCCC(=O)c1cc(C(=O)O)n(CCCCc2ccccc2)c1
InChIInChI=1S/C26H35NO3/c1-2-3-4-5-6-7-8-12-18-25(28)23-20-24(26(29)30)27(21-23)19-14-13-17-22-15-10-9-11-16-22/h2,9-11,15-16,20-21H,1,3-8,12-14,17-19H2,(H,29,30)
InChIKeyAQDIKPDTGTYLAT-UHFFFAOYSA-N
XLogP6.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
CID 142745632
hept-6-enylbenzene
CID 15608161
N-(2-phenylethyl)undec-10-enamide
CID 3930064
undec-10-enoyl benzenecarboperoxoate
CID 14098196
1-(furan-3-yl)oct-7-en-1-one
CID 107008234
2-methylidene-12-phenyldodecanoic acid
CID 54253232
(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid
CID 163513665
1-hex-5-enyl-4-phenylbenzene
CID 59235470
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
15-phenylpentadecanoic acid
CID 2737151
4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid
CID 13152821

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid (CID 142745638) is 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid is C=CCCCCCCCCC(=O)c1cc(C(=O)O)n(CCCCc2ccccc2)c1.
What is the InChIKey of 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
The InChIKey is AQDIKPDTGTYLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-2-3-4-5-6-7-8-12-18-25(28)23-20-24(26(29)30)27(21-23)19-14-13-17-22-15-10-9-11-16-22/h2,9-11,15-16,20-21H,1,3-8,12-14,17-19H2,(H,29,30).
What are the key properties of 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid has a molecular weight of 409.57 g/mol, XLogP of 6.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 142745638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).