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

C35H55NO4 — CID 10745310

IUPAC3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C35H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(37)35-28(2)32(25-26-34(38)39)36(29(35)3)27-30-21-23-31(40-4)24-22-30/h21-24H,5-20,25-27H2,1-4H3,(H,38,39)
InChIKeyFGZURGQUDBCJQH-UHFFFAOYSA-N
MW553.83 g/mol
LogP9.62
Rot. Bonds23

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

3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid (PubChem CID 10745310) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid
PubChem CID10745310
Molecular FormulaC35H55NO4
Molecular Weight553.83 g/mol
Exact Mass553.41
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C35H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(37)35-28(2)32(25-26-34(38)39)36(29(35)3)27-30-21-23-31(40-4)24-22-30/h21-24H,5-20,25-27H2,1-4H3,(H,38,39)
InChIKeyFGZURGQUDBCJQH-UHFFFAOYSA-N
XLogP9.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid (CID 10745310) is 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(OC)cc2)c1C.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid?
The InChIKey is FGZURGQUDBCJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(37)35-28(2)32(25-26-34(38)39)36(29(35)3)27-30-21-23-31(40-4)24-22-30/h21-24H,5-20,25-27H2,1-4H3,(H,38,39).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid?
3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid has a molecular weight of 553.83 g/mol, XLogP of 9.62, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 10745310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).