2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid

C22H26FNO4 — CID 73055092

IUPAC2-[3-fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid
SMILESCCCCCCOC(=O)NC1=CC=CC(=C1)C2=C(C=C(C=C2)C(C)C(=O)O)F
InChIInChI=1S/C22H26FNO4/c1-3-4-5-6-12-28-22(27)24-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXZUBHAPSWGFXBW-UHFFFAOYSA-N
MW387.40 g/mol
LogP6.10
Rot. Bonds10

About 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid

2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid (PubChem CID 73055092) has the molecular formula C22H26FNO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid
PubChem CID73055092
Molecular FormulaC22H26FNO4
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name2-[3-fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid
SMILESCCCCCCOC(=O)NC1=CC=CC(=C1)C2=C(C=C(C=C2)C(C)C(=O)O)F
InChIInChI=1S/C22H26FNO4/c1-3-4-5-6-12-28-22(27)24-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXZUBHAPSWGFXBW-UHFFFAOYSA-N
XLogP6.10
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity501

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid
CID 58288245
2-(4-((Tert-butoxycarbonyl)amino)phenyl)acetic acid
CID 2824993
NTSR-H4 inhibitor, 3
CID 25741246
2-[3-Fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 127031161
N-(4-Fluoro-phenyl)-3-methyl-2-(4-methyl-benzyl)-succinamic acid
CID 3141860
US11261186, Example 52
CID 121446929
NTSR-H4 inhibitor, 2
CID 56816641
[2-(3,5-Dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2091275
2-(4-Methylbenzyl)-4-oxo-4-{[3-(trifluoromethyl)phenyl]amino}butanoic acid
CID 16188390
4-[4-(2-Phenylbutanoylamino)phenyl]butanoic acid
CID 10829907
7-[4-[(4-Acetamidophenyl)methyl]phenyl]heptanoic acid
CID 15667466
2-{4-[(Tert-butoxycarbonyl)amino]phenyl}propanoic acid
CID 3780288

Frequently Asked Questions

What is the IUPAC name of 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid (CID 73055092) is 2-[3-fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid is CCCCCCOC(=O)NC1=CC=CC(=C1)C2=C(C=C(C=C2)C(C)C(=O)O)F.
What is the InChIKey of 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid?
The InChIKey is XZUBHAPSWGFXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-3-4-5-6-12-28-22(27)24-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid?
2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid has a molecular weight of 387.40 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 73055092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).