(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid

C31H26F3NO5 — CID 10578561

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C31H26F3NO5/c32-31(33,34)40-25-16-10-21(11-17-25)18-19-39-24-14-12-22(13-15-24)20-28(30(37)38)35-27-9-5-4-8-26(27)29(36)23-6-2-1-3-7-23/h1-17,28,35H,18-20H2,(H,37,38)/t28-/m0/s1
InChIKeyMCJXREHANCKWCW-NDEPHWFRSA-N
MW549.55 g/mol
LogP6.55
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 10578561) has the molecular formula C31H26F3NO5 and a molecular weight of 549.55 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID10578561
Molecular FormulaC31H26F3NO5
Molecular Weight549.55 g/mol
Exact Mass549.18
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C31H26F3NO5/c32-31(33,34)40-25-16-10-21(11-17-25)18-19-39-24-14-12-22(13-15-24)20-28(30(37)38)35-27-9-5-4-8-26(27)29(36)23-6-2-1-3-7-23/h1-17,28,35H,18-20H2,(H,37,38)/t28-/m0/s1
InChIKeyMCJXREHANCKWCW-NDEPHWFRSA-N
XLogP6.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid (CID 10578561) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is MCJXREHANCKWCW-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26F3NO5/c32-31(33,34)40-25-16-10-21(11-17-25)18-19-39-24-14-12-22(13-15-24)20-28(30(37)38)35-27-9-5-4-8-26(27)29(36)23-6-2-1-3-7-23/h1-17,28,35H,18-20H2,(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 549.55 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10578561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).