4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid

C29H41NO5 — CID 171354636

IUPAC4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(CCCC(=O)O)c(C(=O)C(C)C)c2)cc1
InChIInChI=1S/C29H41NO5/c1-4-5-6-7-8-9-11-23-14-16-26(17-15-23)35-21-25(31)19-30-18-24(12-10-13-28(32)33)27(20-30)29(34)22(2)3/h14-18,20,22H,4-13,19,21H2,1-3H3,(H,32,33)
InChIKeyKRBWLWJAQJPVLK-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.29
Rot. Bonds18

About 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid

4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid (PubChem CID 171354636) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid
PubChem CID171354636
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(CCCC(=O)O)c(C(=O)C(C)C)c2)cc1
InChIInChI=1S/C29H41NO5/c1-4-5-6-7-8-9-11-23-14-16-26(17-15-23)35-21-25(31)19-30-18-24(12-10-13-28(32)33)27(20-30)29(34)22(2)3/h14-18,20,22H,4-13,19,21H2,1-3H3,(H,32,33)
InChIKeyKRBWLWJAQJPVLK-UHFFFAOYSA-N
XLogP6.29
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{5-[4-(Ethoxycarbonyl)phenoxy]pentanoyl}-2-formyl-1-methyl-1H-pyrrole
CID 3007743
1-Ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
CID 4271843
3-(2-Methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 49851263
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylic acid
CID 12992902
2-(3-(3-(2-(4-methoxybenzoyl)-1H-pyrrol-1-yl)prop-1-enyl)phenoxy)acetic acid
CID 22928715
2-(4-Methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
CID 3730701
[3-(4-methoxybenzoyl)-1H-pyrrol-1-yl]acetic acid
CID 10967201
2-[4-[2-[2,5-Dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetic acid
CID 25766494
4-{5-[4-(Carboxy)phenoxy]pentanoyl}-2-formyl-1-methyl-1H-pyrrole
CID 3007744
1-[3-(4-Octylphenoxy)-2-oxopropyl]indole-3-carboxylic acid
CID 11553564
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid
CID 12992898
[4-[5-(1-Methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate
CID 71570428

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid (CID 171354636) is 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(CCCC(=O)O)c(C(=O)C(C)C)c2)cc1.
What is the InChIKey of 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid?
The InChIKey is KRBWLWJAQJPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-4-5-6-7-8-9-11-23-14-16-26(17-15-23)35-21-25(31)19-30-18-24(12-10-13-28(32)33)27(20-30)29(34)22(2)3/h14-18,20,22H,4-13,19,21H2,1-3H3,(H,32,33).
What are the key properties of 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid?
4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid has a molecular weight of 483.65 g/mol, XLogP of 6.29, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid is sourced from PubChem (CID 171354636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).