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

C24H22FNO4 — CID 73054548

IUPAC2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C24H22FNO4/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/h2-11,14-16H,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyGGTYUDFGNUVYIL-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.01
Rot. Bonds7

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

2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid (PubChem CID 73054548) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
PubChem CID73054548
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C24H22FNO4/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/h2-11,14-16H,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyGGTYUDFGNUVYIL-UHFFFAOYSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607750
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607793
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-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
CID 73054804

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid (CID 73054548) is 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCc3ccccc3)c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The InChIKey is GGTYUDFGNUVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/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/h2-11,14-16H,12-13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid?
2-[3-fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid has a molecular weight of 407.44 g/mol, XLogP of 5.01, 7 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-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 73054548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).