3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

C31H37FN2O4 — CID 11613311

IUPAC3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(F)c2)c1
InChIInChI=1S/C31H37FN2O4/c1-3-4-5-6-7-18-33-31(37)34(2)27-13-9-11-25(21-27)28-16-14-23(15-17-30(35)36)20-29(28)38-22-24-10-8-12-26(32)19-24/h8-14,16,19-21H,3-7,15,17-18,22H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPILXYQUIPWOGDP-UHFFFAOYSA-N
MW520.65 g/mol
LogP7.21
Rot. Bonds14

About 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11613311) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11613311
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Name3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(F)c2)c1
InChIInChI=1S/C31H37FN2O4/c1-3-4-5-6-7-18-33-31(37)34(2)27-13-9-11-25(21-27)28-16-14-23(15-17-30(35)36)20-29(28)38-22-24-10-8-12-26(32)19-24/h8-14,16,19-21H,3-7,15,17-18,22H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPILXYQUIPWOGDP-UHFFFAOYSA-N
XLogP7.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 57.21
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 11613311) is 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(F)c2)c1.
What is the InChIKey of 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is PILXYQUIPWOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-3-4-5-6-7-18-33-31(37)34(2)27-13-9-11-25(21-27)28-16-14-23(15-17-30(35)36)20-29(28)38-22-24-10-8-12-26(32)19-24/h8-14,16,19-21H,3-7,15,17-18,22H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 520.65 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11613311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).