3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid

C27H22F3NO3 — CID 51034984

IUPAC3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO3/c1-16(2)23(18-10-12-20(13-11-18)27(28,29)30)24-21-8-3-4-9-22(21)31(25(24)32)15-17-6-5-7-19(14-17)26(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b24-23+
InChIKeyPRXIFBBKPRUOOH-WCWDXBQESA-N
MW465.47 g/mol
LogP6.52
Rot. Bonds5

About 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid

3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51034984) has the molecular formula C27H22F3NO3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51034984
Molecular FormulaC27H22F3NO3
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO3/c1-16(2)23(18-10-12-20(13-11-18)27(28,29)30)24-21-8-3-4-9-22(21)31(25(24)32)15-17-6-5-7-19(14-17)26(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b24-23+
InChIKeyPRXIFBBKPRUOOH-WCWDXBQESA-N
XLogP6.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid (CID 51034984) is 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid is CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is PRXIFBBKPRUOOH-WCWDXBQESA-N. The full InChI is InChI=1S/C27H22F3NO3/c1-16(2)23(18-10-12-20(13-11-18)27(28,29)30)24-21-8-3-4-9-22(21)31(25(24)32)15-17-6-5-7-19(14-17)26(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b24-23+.
What are the key properties of 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 465.47 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51034984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).