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

C22H18FNO4 — CID 90036424

IUPAC2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)Nc3ccccc3)c2)c(F)c1
InChIInChI=1S/C22H18FNO4/c1-14(21(25)26)15-10-11-19(20(23)13-15)16-6-5-9-18(12-16)28-22(27)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,24,27)(H,25,26)
InChIKeyYTGFYNXDNGRMJW-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.29
Rot. Bonds5

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

2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid (PubChem CID 90036424) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid
PubChem CID90036424
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)Nc3ccccc3)c2)c(F)c1
InChIInChI=1S/C22H18FNO4/c1-14(21(25)26)15-10-11-19(20(23)13-15)16-6-5-9-18(12-16)28-22(27)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,24,27)(H,25,26)
InChIKeyYTGFYNXDNGRMJW-UHFFFAOYSA-N
XLogP5.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(3,5-Difluoro-3''-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
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2-[3-Fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
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2-[3-Fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid (CID 90036424) is 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cccc(OC(=O)Nc3ccccc3)c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The InChIKey is YTGFYNXDNGRMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-14(21(25)26)15-10-11-19(20(23)13-15)16-6-5-9-18(12-16)28-22(27)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid?
2-[3-fluoro-4-[3-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid has a molecular weight of 379.39 g/mol, XLogP of 5.29, 5 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-(phenylcarbamoyloxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 90036424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).