2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid

C35H53NO4 — CID 139918168

IUPAC2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C35H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40-33-25-20-30(21-26-33)22-27-34(37)36-32-23-18-31(19-24-32)29-35(38)39/h18-21,23-26H,2-17,22,27-29H2,1H3,(H,36,37)(H,38,39)
InChIKeyIFMLZLFEFNRGNJ-UHFFFAOYSA-N
MW551.81 g/mol
LogP9.53
Rot. Bonds24

About 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid

2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid (PubChem CID 139918168) has the molecular formula C35H53NO4 and a molecular weight of 551.81 g/mol. Its IUPAC name is 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
PubChem CID139918168
Molecular FormulaC35H53NO4
Molecular Weight551.81 g/mol
Exact Mass551.40
IUPAC Name2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C35H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40-33-25-20-30(21-26-33)22-27-34(37)36-32-23-18-31(19-24-32)29-35(38)39/h18-21,23-26H,2-17,22,27-29H2,1H3,(H,36,37)(H,38,39)
InChIKeyIFMLZLFEFNRGNJ-UHFFFAOYSA-N
XLogP9.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.81
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N-(4-hexoxyphenyl)propanamide
CID 54795325
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-decoxyphenyl)butanamide
CID 143303175
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
CID 45346474
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
2-[4-[3-(4-methylphenoxy)propanoylamino]phenyl]acetic acid
CID 45346370
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
CID 58031341
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid (CID 139918168) is 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid is CCCCCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid?
The InChIKey is IFMLZLFEFNRGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40-33-25-20-30(21-26-33)22-27-34(37)36-32-23-18-31(19-24-32)29-35(38)39/h18-21,23-26H,2-17,22,27-29H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid?
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid has a molecular weight of 551.81 g/mol, XLogP of 9.53, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 139918168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).