3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid

C39H28F3NO5 — CID 11787069

IUPAC3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid
SMILESO=C(Nc1ccc(-c2cccc(OC(Cc3ccccc3)C(=O)O)c2)cc1)c1cc(-c2ccc(-c3ccccc3)cc2)oc1C(F)(F)F
InChIInChI=1S/C39H28F3NO5/c40-39(41,42)36-33(24-34(48-36)29-16-14-27(15-17-29)26-10-5-2-6-11-26)37(44)43-31-20-18-28(19-21-31)30-12-7-13-32(23-30)47-35(38(45)46)22-25-8-3-1-4-9-25/h1-21,23-24,35H,22H2,(H,43,44)(H,45,46)
InChIKeyWEFIIFLTCVHVMA-UHFFFAOYSA-N
MW647.65 g/mol
LogP9.63
Rot. Bonds10

About 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid

3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid (PubChem CID 11787069) has the molecular formula C39H28F3NO5 and a molecular weight of 647.65 g/mol. Its IUPAC name is 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid
PubChem CID11787069
Molecular FormulaC39H28F3NO5
Molecular Weight647.65 g/mol
Exact Mass647.19
IUPAC Name3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid
SMILESO=C(Nc1ccc(-c2cccc(OC(Cc3ccccc3)C(=O)O)c2)cc1)c1cc(-c2ccc(-c3ccccc3)cc2)oc1C(F)(F)F
InChIInChI=1S/C39H28F3NO5/c40-39(41,42)36-33(24-34(48-36)29-16-14-27(15-17-29)26-10-5-2-6-11-26)37(44)43-31-20-18-28(19-21-31)30-12-7-13-32(23-30)47-35(38(45)46)22-25-8-3-1-4-9-25/h1-21,23-24,35H,22H2,(H,43,44)(H,45,46)
InChIKeyWEFIIFLTCVHVMA-UHFFFAOYSA-N
XLogP9.63
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid?
The IUPAC name of 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid (CID 11787069) is 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid is O=C(Nc1ccc(-c2cccc(OC(Cc3ccccc3)C(=O)O)c2)cc1)c1cc(-c2ccc(-c3ccccc3)cc2)oc1C(F)(F)F.
What is the InChIKey of 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid?
The InChIKey is WEFIIFLTCVHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F3NO5/c40-39(41,42)36-33(24-34(48-36)29-16-14-27(15-17-29)26-10-5-2-6-11-26)37(44)43-31-20-18-28(19-21-31)30-12-7-13-32(23-30)47-35(38(45)46)22-25-8-3-1-4-9-25/h1-21,23-24,35H,22H2,(H,43,44)(H,45,46).
What are the key properties of 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid?
3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid has a molecular weight of 647.65 g/mol, XLogP of 9.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-[4-[[5-(4-phenylphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 11787069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).