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

C25H24FNO4 — CID 73054804

IUPAC2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C25H24FNO4/c1-17(24(28)29)19-12-13-22(23(26)16-19)20-10-5-11-21(15-20)31-25(30)27-14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-13,15-17H,6,9,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyANMVAMOFGILDKL-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.40
Rot. Bonds8

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

2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid (PubChem CID 73054804) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
PubChem CID73054804
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C25H24FNO4/c1-17(24(28)29)19-12-13-22(23(26)16-19)20-10-5-11-21(15-20)31-25(30)27-14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-13,15-17H,6,9,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyANMVAMOFGILDKL-UHFFFAOYSA-N
XLogP5.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.40
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 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid (CID 73054804) is 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCc3ccccc3)c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The InChIKey is ANMVAMOFGILDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-17(24(28)29)19-12-13-22(23(26)16-19)20-10-5-11-21(15-20)31-25(30)27-14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-13,15-17H,6,9,14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid?
2-[3-fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid has a molecular weight of 421.47 g/mol, XLogP of 5.40, 8 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-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 73054804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).