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

C26H26FNO4 — CID 73055093

IUPAC2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C26H26FNO4/c1-18(25(29)30)20-13-14-23(24(27)17-20)21-11-7-12-22(16-21)32-26(31)28-15-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-14,16-18H,5-6,10,15H2,1H3,(H,28,31)(H,29,30)
InChIKeySBXZYHODMFKLOI-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.79
Rot. Bonds9

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

2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid (PubChem CID 73055093) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid
PubChem CID73055093
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C26H26FNO4/c1-18(25(29)30)20-13-14-23(24(27)17-20)21-11-7-12-22(16-21)32-26(31)28-15-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-14,16-18H,5-6,10,15H2,1H3,(H,28,31)(H,29,30)
InChIKeySBXZYHODMFKLOI-UHFFFAOYSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.79
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

(2S)-2-(3-fluoro-4-{3-[(hexylcarbamoyl)oxy]phenyl}phenyl)propanoic acid
CID 117072556
FAAH/COX inhibitor ARN2508
CID 72792469
(2R)-2-(3-fluoro-4-{3-[(hexylcarbamoyl)oxy]phenyl}phenyl)propanoic acid
CID 117072557
Cyclohexyl-carbamic acid 3''''-fluoro-biphenyl-3-yl ester
CID 11174440
Cyclohexyl-carbamic acid 4''''-fluoro-biphenyl-3-yl ester
CID 11347517
Cyclohexyl-carbamic acid 4''''-methyl-biphenyl-3-yl ester
CID 11472363
Cyclohexylmethylcarbamic Acid Biphenyl-3-yl Ester
CID 24881675
2-[4-[3-(Cyclohexylmethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054545
2-[4-[3-(2-Cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054546
2-[3-Fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
CID 73054548
2-[3-Fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
CID 73054804
2-[4-[3-(Butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054805

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid (CID 73055093) is 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCCc3ccccc3)c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The InChIKey is SBXZYHODMFKLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-18(25(29)30)20-13-14-23(24(27)17-20)21-11-7-12-22(16-21)32-26(31)28-15-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-14,16-18H,5-6,10,15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid?
2-[3-fluoro-4-[3-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid has a molecular weight of 435.50 g/mol, XLogP of 5.79, 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-(4-phenylbutylcarbamoyloxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 73055093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).