methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate

C32H28F3NO2 — CID 162639856

IUPACmethyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(N=C(c1ccccc1)c1ccccc1)(c1ccc(C(F)(F)F)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C32H28F3NO2/c1-30(2,25-17-11-6-12-18-25)31(29(37)38-3,26-19-21-27(22-20-26)32(33,34)35)36-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-22H,1-3H3
InChIKeyZZUYRYPCIHGQDC-UHFFFAOYSA-N
MW515.58 g/mol
LogP7.59
Rot. Bonds7

About methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate

methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 162639856) has the molecular formula C32H28F3NO2 and a molecular weight of 515.58 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID162639856
Molecular FormulaC32H28F3NO2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC Namemethyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(N=C(c1ccccc1)c1ccccc1)(c1ccc(C(F)(F)F)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C32H28F3NO2/c1-30(2,25-17-11-6-12-18-25)31(29(37)38-3,26-19-21-27(22-20-26)32(33,34)35)36-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-22H,1-3H3
InChIKeyZZUYRYPCIHGQDC-UHFFFAOYSA-N
XLogP7.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-benzhydrylidenephenylglycinate
CID 11151629
2-Methyl-4-phenyl-4-(1,2,3-triphenyl-cycloprop-2-enyl)-4H-oxazol-5-one
CID 366219
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
CID 138984102
ethyl (R,E)-2-((2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino)-2,4-diphenylbut-3-enoate
CID 166436606
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
2-(Benzhydrylidene-amino)-3-(4'-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 15342619
Ethyl 2-((diphenylmethylene)amino)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetate
CID 121361754
Tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
CID 150297715
Ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate
CID 166517419
Ethyl 2-(benzhydrylideneamino)-2-(4-tert-butyl-2,6-difluorophenyl)acetate
CID 168099598

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate (CID 162639856) is methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)C(N=C(c1ccccc1)c1ccccc1)(c1ccc(C(F)(F)F)cc1)C(C)(C)c1ccccc1.
What is the InChIKey of methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is ZZUYRYPCIHGQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO2/c1-30(2,25-17-11-6-12-18-25)31(29(37)38-3,26-19-21-27(22-20-26)32(33,34)35)36-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-22H,1-3H3.
What are the key properties of methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate?
methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 515.58 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)-3-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 162639856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).