3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid

C23H25NO4 — CID 170872757

IUPAC3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid
SMILESCCCCCc1ccc(C(=O)c2cc3cc(C(N)CC(=O)O)ccc3o2)cc1
InChIInChI=1S/C23H25NO4/c1-2-3-4-5-15-6-8-16(9-7-15)23(27)21-13-18-12-17(10-11-20(18)28-21)19(24)14-22(25)26/h6-13,19H,2-5,14,24H2,1H3,(H,25,26)
InChIKeyUQXJVTXNUVAHQJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.87
Rot. Bonds9

About 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid

3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid (PubChem CID 170872757) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid
PubChem CID170872757
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid
SMILESCCCCCc1ccc(C(=O)c2cc3cc(C(N)CC(=O)O)ccc3o2)cc1
InChIInChI=1S/C23H25NO4/c1-2-3-4-5-15-6-8-16(9-7-15)23(27)21-13-18-12-17(10-11-20(18)28-21)19(24)14-22(25)26/h6-13,19H,2-5,14,24H2,1H3,(H,25,26)
InChIKeyUQXJVTXNUVAHQJ-UHFFFAOYSA-N
XLogP4.87
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride
CID 170875021
3-amino-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
CID 117115833
5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
CID 10741308
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
N-[1-[4-(5-chloro-1-benzofuran-2-carbonyl)phenyl]ethyl]acetamide
CID 17496216
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
(1R)-1-(4-pentylphenyl)ethane-1,2-diamine
CID 66517020
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide
CID 67621306
4-pentylbenzoyl bromide
CID 87349955

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid (CID 170872757) is 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid is CCCCCc1ccc(C(=O)c2cc3cc(C(N)CC(=O)O)ccc3o2)cc1.
What is the InChIKey of 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid?
The InChIKey is UQXJVTXNUVAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-2-3-4-5-15-6-8-16(9-7-15)23(27)21-13-18-12-17(10-11-20(18)28-21)19(24)14-22(25)26/h6-13,19H,2-5,14,24H2,1H3,(H,25,26).
What are the key properties of 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid?
3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(4-pentylbenzoyl)-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 170872757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).