4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid

C25H21ClF3NO3 — CID 46940198

IUPAC4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(/C=C/c3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C25H21ClF3NO3/c1-15-13-20(11-12-30-15)24(33,25(27,28)29)16(2)21-10-7-18(14-22(21)26)4-3-17-5-8-19(9-6-17)23(31)32/h3-14,16,33H,1-2H3,(H,31,32)/b4-3+
InChIKeyFYXSALJFGFLFET-ONEGZZNKSA-N
MW475.89 g/mol
LogP6.47
Rot. Bonds6

About 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid

4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid (PubChem CID 46940198) has the molecular formula C25H21ClF3NO3 and a molecular weight of 475.89 g/mol. Its IUPAC name is 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid
PubChem CID46940198
Molecular FormulaC25H21ClF3NO3
Molecular Weight475.89 g/mol
Exact Mass475.12
IUPAC Name4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(/C=C/c3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C25H21ClF3NO3/c1-15-13-20(11-12-30-15)24(33,25(27,28)29)16(2)21-10-7-18(14-22(21)26)4-3-17-5-8-19(9-6-17)23(31)32/h3-14,16,33H,1-2H3,(H,31,32)/b4-3+
InChIKeyFYXSALJFGFLFET-ONEGZZNKSA-N
XLogP6.47
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 56.47
H-Bond Donors ≤ 52
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 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid (CID 46940198) is 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(/C=C/c3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid?
The InChIKey is FYXSALJFGFLFET-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21ClF3NO3/c1-15-13-20(11-12-30-15)24(33,25(27,28)29)16(2)21-10-7-18(14-22(21)26)4-3-17-5-8-19(9-6-17)23(31)32/h3-14,16,33H,1-2H3,(H,31,32)/b4-3+.
What are the key properties of 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid?
4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid has a molecular weight of 475.89 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 46940198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).