ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate

C29H24F3NO2 — CID 175457679

IUPACethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate
SMILESCCOC(=O)C(F)C(N=C(c1ccccc1)c1ccccc1)(c1ccc2ccccc2c1)C(F)F
InChIInChI=1S/C29H24F3NO2/c1-2-35-27(34)26(30)29(28(31)32,24-18-17-20-11-9-10-16-23(20)19-24)33-25(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-19,26,28H,2H2,1H3
InChIKeyZJKRIUWCSDAQTF-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.74
Rot. Bonds8

About ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate

ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate (PubChem CID 175457679) has the molecular formula C29H24F3NO2 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate
PubChem CID175457679
Molecular FormulaC29H24F3NO2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Nameethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate
SMILESCCOC(=O)C(F)C(N=C(c1ccccc1)c1ccccc1)(c1ccc2ccccc2c1)C(F)F
InChIInChI=1S/C29H24F3NO2/c1-2-35-27(34)26(30)29(28(31)32,24-18-17-20-11-9-10-16-23(20)19-24)33-25(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-19,26,28H,2H2,1H3
InChIKeyZJKRIUWCSDAQTF-UHFFFAOYSA-N
XLogP6.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.74
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

ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
CID 164675117
Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate
CID 134251640
Ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate
CID 166517419
Ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate
CID 166517423
Ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate
CID 166517425
Ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-naphthalen-2-ylbutanoate
CID 166517426
Ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate
CID 175457706
1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate
CID 155930679
Methyl 2-((diphenylmethylene)amino)-2,3-dimethyl-3-(naphthalen-2-yl)butanoate
CID 162639824
Methyl 2-((diphenylmethylene)amino)-3-(6-isopropylnaphthalen-2-yl)-2,3-dimethylbutanoate
CID 162639841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate?
The IUPAC name of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate (CID 175457679) is ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate.
What is the SMILES notation for ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate?
The canonical SMILES for ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate is CCOC(=O)C(F)C(N=C(c1ccccc1)c1ccccc1)(c1ccc2ccccc2c1)C(F)F.
What is the InChIKey of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate?
The InChIKey is ZJKRIUWCSDAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO2/c1-2-35-27(34)26(30)29(28(31)32,24-18-17-20-11-9-10-16-23(20)19-24)33-25(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-19,26,28H,2H2,1H3.
What are the key properties of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate?
ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate has a molecular weight of 475.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate is sourced from PubChem (CID 175457679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).