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

C34H53NO4 — CID 67809088

IUPAC2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C34H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(36)34-27(2)31(25-33(37)38)35(28(34)3)26-29-21-23-30(39-4)24-22-29/h21-24H,5-20,25-26H2,1-4H3,(H,37,38)
InChIKeyJIJLMCRPDGOREF-UHFFFAOYSA-N
MW539.80 g/mol
LogP9.23
Rot. Bonds22

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

2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid (PubChem CID 67809088) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid
PubChem CID67809088
Molecular FormulaC34H53NO4
Molecular Weight539.80 g/mol
Exact Mass539.40
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C34H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(36)34-27(2)31(25-33(37)38)35(28(34)3)26-29-21-23-30(39-4)24-22-29/h21-24H,5-20,25-26H2,1-4H3,(H,37,38)
InChIKeyJIJLMCRPDGOREF-UHFFFAOYSA-N
XLogP9.23
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 59.23
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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Related Compounds

6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
CID 19118617
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate
CID 10738380
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid (CID 67809088) is 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(OC)cc2)c1C.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid?
The InChIKey is JIJLMCRPDGOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(36)34-27(2)31(25-33(37)38)35(28(34)3)26-29-21-23-30(39-4)24-22-29/h21-24H,5-20,25-26H2,1-4H3,(H,37,38).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid?
2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid has a molecular weight of 539.80 g/mol, XLogP of 9.23, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 67809088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).