4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid

C24H31NO3 — CID 10110400

IUPAC4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid
SMILESCCCCCc1ccc(C(C)C(=O)Nc2ccccc2CCCC(=O)O)cc1
InChIInChI=1S/C24H31NO3/c1-3-4-5-9-19-14-16-20(17-15-19)18(2)24(28)25-22-12-7-6-10-21(22)11-8-13-23(26)27/h6-7,10,12,14-18H,3-5,8-9,11,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyFGFMMEYWWNZOCI-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.57
Rot. Bonds11

About 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid

4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid (PubChem CID 10110400) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid
PubChem CID10110400
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid
SMILESCCCCCc1ccc(C(C)C(=O)Nc2ccccc2CCCC(=O)O)cc1
InChIInChI=1S/C24H31NO3/c1-3-4-5-9-19-14-16-20(17-15-19)18(2)24(28)25-22-12-7-6-10-21(22)11-8-13-23(26)27/h6-7,10,12,14-18H,3-5,8-9,11,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyFGFMMEYWWNZOCI-UHFFFAOYSA-N
XLogP5.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
(2-heptadecylphenyl)carbamic acid
CID 71374202
(2S)-N-(2-ethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228333
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
2-(2-dodecylanilino)acetic acid
CID 22628781
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353072
1-N,2-N,3-N,4-N-tetrakis(2-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992243
2-(4-butylphenyl)propanamide
CID 90926449
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid (CID 10110400) is 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid is CCCCCc1ccc(C(C)C(=O)Nc2ccccc2CCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid?
The InChIKey is FGFMMEYWWNZOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-3-4-5-9-19-14-16-20(17-15-19)18(2)24(28)25-22-12-7-6-10-21(22)11-8-13-23(26)27/h6-7,10,12,14-18H,3-5,8-9,11,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid?
4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid has a molecular weight of 381.52 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 10110400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).