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)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
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
MW387.45 g/mol
LogP5.81
Rot. Bonds9

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 387.45 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 Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-[3-fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid
SMILESCCCCCCOC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
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
XLogP5.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.81
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

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4-[4-(2-Phenylbutanoylamino)phenyl]butanoic acid
CID 10829907
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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)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1.
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 387.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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).