3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid

C29H43NO4 — CID 57328343

IUPAC3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-27(31)29-22(2)26(19-20-28(32)33)30(23(29)3)21-24-15-17-25(34-4)18-16-24/h15-18H,5-14,19-21H2,1-4H3,(H,32,33)
InChIKeyCWOYQKZPKKYDCS-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.28
Rot. Bonds17

About 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid

3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid (PubChem CID 57328343) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid
PubChem CID57328343
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-27(31)29-22(2)26(19-20-28(32)33)30(23(29)3)21-24-15-17-25(34-4)18-16-24/h15-18H,5-14,19-21H2,1-4H3,(H,32,33)
InChIKeyCWOYQKZPKKYDCS-UHFFFAOYSA-N
XLogP7.28
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid (CID 57328343) is 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(OC)cc2)c1C.
What is the InChIKey of 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid?
The InChIKey is CWOYQKZPKKYDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-27(31)29-22(2)26(19-20-28(32)33)30(23(29)3)21-24-15-17-25(34-4)18-16-24/h15-18H,5-14,19-21H2,1-4H3,(H,32,33).
What are the key properties of 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid?
3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid has a molecular weight of 469.67 g/mol, XLogP of 7.28, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57328343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).