3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid

C31H19F6NO3 — CID 51034211

IUPAC3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C31H19F6NO3/c32-30(33,34)22-14-21(15-23(16-22)31(35,36)37)26(19-8-2-1-3-9-19)27-24-11-4-5-12-25(24)38(28(27)39)17-18-7-6-10-20(13-18)29(40)41/h1-16H,17H2,(H,40,41)/b27-26+
InChIKeyWDGVXLZMYITOAH-CYYJNZCTSA-N
MW567.49 g/mol
LogP7.93
Rot. Bonds5

About 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid

3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51034211) has the molecular formula C31H19F6NO3 and a molecular weight of 567.49 g/mol. Its IUPAC name is 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51034211
Molecular FormulaC31H19F6NO3
Molecular Weight567.49 g/mol
Exact Mass567.13
IUPAC Name3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C31H19F6NO3/c32-30(33,34)22-14-21(15-23(16-22)31(35,36)37)26(19-8-2-1-3-9-19)27-24-11-4-5-12-25(24)38(28(27)39)17-18-7-6-10-20(13-18)29(40)41/h1-16H,17H2,(H,40,41)/b27-26+
InChIKeyWDGVXLZMYITOAH-CYYJNZCTSA-N
XLogP7.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 57.93
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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Related Compounds

methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 75596816
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid (CID 51034211) is 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)c1.
What is the InChIKey of 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is WDGVXLZMYITOAH-CYYJNZCTSA-N. The full InChI is InChI=1S/C31H19F6NO3/c32-30(33,34)22-14-21(15-23(16-22)31(35,36)37)26(19-8-2-1-3-9-19)27-24-11-4-5-12-25(24)38(28(27)39)17-18-7-6-10-20(13-18)29(40)41/h1-16H,17H2,(H,40,41)/b27-26+.
What are the key properties of 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 567.49 g/mol, XLogP of 7.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51034211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).