1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid

C29H41NO3 — CID 142745632

IUPAC1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
SMILESC=CCCCCCCCCC(=O)c1cc(C(=O)O)n(CCCCCCCc2ccccc2)c1
InChIInChI=1S/C29H41NO3/c1-2-3-4-5-6-7-10-16-21-28(31)26-23-27(29(32)33)30(24-26)22-17-11-8-9-13-18-25-19-14-12-15-20-25/h2,12,14-15,19-20,23-24H,1,3-11,13,16-18,21-22H2,(H,32,33)
InChIKeyUNQWJKJXSKVDOH-UHFFFAOYSA-N
MW451.65 g/mol
LogP7.87
Rot. Bonds19

About 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid

1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid (PubChem CID 142745632) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
PubChem CID142745632
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
SMILESC=CCCCCCCCCC(=O)c1cc(C(=O)O)n(CCCCCCCc2ccccc2)c1
InChIInChI=1S/C29H41NO3/c1-2-3-4-5-6-7-10-16-21-28(31)26-23-27(29(32)33)30(24-26)22-17-11-8-9-13-18-25-19-14-12-15-20-25/h2,12,14-15,19-20,23-24H,1,3-11,13,16-18,21-22H2,(H,32,33)
InChIKeyUNQWJKJXSKVDOH-UHFFFAOYSA-N
XLogP7.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 57.87
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-(7-phenylheptyl)-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-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
CID 142745638
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-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
The IUPAC name of 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid (CID 142745632) is 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid is C=CCCCCCCCCC(=O)c1cc(C(=O)O)n(CCCCCCCc2ccccc2)c1.
What is the InChIKey of 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
The InChIKey is UNQWJKJXSKVDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-10-16-21-28(31)26-23-27(29(32)33)30(24-26)22-17-11-8-9-13-18-25-19-14-12-15-20-25/h2,12,14-15,19-20,23-24H,1,3-11,13,16-18,21-22H2,(H,32,33).
What are the key properties of 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid?
1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid has a molecular weight of 451.65 g/mol, XLogP of 7.87, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-phenylheptyl)-4-undec-10-enoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 142745632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).