4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid

C24H27NO3 — CID 70178074

IUPAC4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid
SMILESCCCCCC#Cc1ccc(-c2ccc(C(=O)NCCCC(=O)O)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-2-3-4-5-6-8-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(28)25-18-7-9-23(26)27/h10-17H,2-5,7,9,18H2,1H3,(H,25,28)(H,26,27)
InChIKeyPLPJQKDMKHMOOW-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.88
Rot. Bonds9

About 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid

4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid (PubChem CID 70178074) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid
PubChem CID70178074
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid
SMILESCCCCCC#Cc1ccc(-c2ccc(C(=O)NCCCC(=O)O)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-2-3-4-5-6-8-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(28)25-18-7-9-23(26)27/h10-17H,2-5,7,9,18H2,1H3,(H,25,28)(H,26,27)
InChIKeyPLPJQKDMKHMOOW-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
N-[5-(4-methylphenyl)pent-4-ynyl]benzamide
CID 102443613
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
N-butyl-4-phenylbenzamide
CID 3637649
6-(4-phenylphenyl)hex-5-ynoic acid
CID 15588906
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
4-cyano-N-decylbenzamide
CID 14179073
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid (CID 70178074) is 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid is CCCCCC#Cc1ccc(-c2ccc(C(=O)NCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid?
The InChIKey is PLPJQKDMKHMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-3-4-5-6-8-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(28)25-18-7-9-23(26)27/h10-17H,2-5,7,9,18H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid?
4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid has a molecular weight of 377.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 70178074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).