2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C27H24F5NO3 — CID 151979180

IUPAC2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccc(F)c1F
InChIInChI=1S/C27H24F5NO3/c1-16-18(5-3-6-20(16)21-7-4-8-23(28)24(21)29)10-11-19-13-17(9-12-22(19)27(30,31)32)14-33-26(2,15-34)25(35)36/h3-13,33-34H,14-15H2,1-2H3,(H,35,36)/b11-10+
InChIKeyUCHRGTIEJKCDFX-ZHACJKMWSA-N
MW505.48 g/mol
LogP6.05
Rot. Bonds8

About 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 151979180) has the molecular formula C27H24F5NO3 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID151979180
Molecular FormulaC27H24F5NO3
Molecular Weight505.48 g/mol
Exact Mass505.17
IUPAC Name2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccc(F)c1F
InChIInChI=1S/C27H24F5NO3/c1-16-18(5-3-6-20(16)21-7-4-8-23(28)24(21)29)10-11-19-13-17(9-12-22(19)27(30,31)32)14-33-26(2,15-34)25(35)36/h3-13,33-34H,14-15H2,1-2H3,(H,35,36)/b11-10+
InChIKeyUCHRGTIEJKCDFX-ZHACJKMWSA-N
XLogP6.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 151979180) is 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccc(F)c1F.
What is the InChIKey of 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is UCHRGTIEJKCDFX-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H24F5NO3/c1-16-18(5-3-6-20(16)21-7-4-8-23(28)24(21)29)10-11-19-13-17(9-12-22(19)27(30,31)32)14-33-26(2,15-34)25(35)36/h3-13,33-34H,14-15H2,1-2H3,(H,35,36)/b11-10+.
What are the key properties of 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 505.48 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 151979180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).