2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid

C22H27FN2O3 — CID 127031161

IUPAC2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCCCCCNC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIInChI=1S/C22H27FN2O3/c1-3-4-5-6-12-24-22(28)25-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(26)27/h7-11,13-15H,3-6,12H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyMZBGWQASMHNMKF-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.38
Rot. Bonds9

About 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 127031161) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID127031161
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCCCCCNC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIInChI=1S/C22H27FN2O3/c1-3-4-5-6-12-24-22(28)25-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(26)27/h7-11,13-15H,3-6,12H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyMZBGWQASMHNMKF-UHFFFAOYSA-N
XLogP5.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 127031161) is 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid is CCCCCCNC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is MZBGWQASMHNMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-3-4-5-6-12-24-22(28)25-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(26)27/h7-11,13-15H,3-6,12H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid?
2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 386.47 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 127031161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).