2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid

C24H28FNO4 — CID 73054546

IUPAC2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCC3CCCCC3)c2)c(F)c1
InChIInChI=1S/C24H28FNO4/c1-16(23(27)28)18-10-11-21(22(25)15-18)19-8-5-9-20(14-19)30-24(29)26-13-12-17-6-3-2-4-7-17/h5,8-11,14-17H,2-4,6-7,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyHVZWYUCURZIENB-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.74
Rot. Bonds7

About 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid

2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid (PubChem CID 73054546) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
PubChem CID73054546
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCC3CCCCC3)c2)c(F)c1
InChIInChI=1S/C24H28FNO4/c1-16(23(27)28)18-10-11-21(22(25)15-18)19-8-5-9-20(14-19)30-24(29)26-13-12-17-6-3-2-4-7-17/h5,8-11,14-17H,2-4,6-7,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyHVZWYUCURZIENB-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate
CID 90036113
2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid
CID 148875108
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate
CID 144567354
(3-methylphenyl) N-(cyclopentylmethyl)carbamate
CID 141077229
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
CID 160716259
(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one
CID 143527517
2-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118818733
2,3-dihydro-1H-inden-5-yl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69402955
2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 70388178

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid (CID 73054546) is 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCC3CCCCC3)c2)c(F)c1.
What is the InChIKey of 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
The InChIKey is HVZWYUCURZIENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-16(23(27)28)18-10-11-21(22(25)15-18)19-8-5-9-20(14-19)30-24(29)26-13-12-17-6-3-2-4-7-17/h5,8-11,14-17H,2-4,6-7,12-13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid has a molecular weight of 413.49 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 73054546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).