ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate

C25H22F3NO2 — CID 154721176

IUPACethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1cccc2ccccc12)(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H22F3NO2/c1-2-31-23(30)24(25(26,27)28,29-18-19-10-4-3-5-11-19)17-9-15-21-14-8-13-20-12-6-7-16-22(20)21/h3-16,18H,2,17H2,1H3/b15-9+,29-18+
InChIKeyAMPNRNYWHVPMFA-DKQNVHDASA-N
MW425.45 g/mol
LogP6.23
Rot. Bonds7

About ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate

ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 154721176) has the molecular formula C25H22F3NO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
PubChem CID154721176
Molecular FormulaC25H22F3NO2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Nameethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1cccc2ccccc12)(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H22F3NO2/c1-2-31-23(30)24(25(26,27)28,29-18-19-10-4-3-5-11-19)17-9-15-21-14-8-13-20-12-6-7-16-22(20)21/h3-16,18H,2,17H2,1H3/b15-9+,29-18+
InChIKeyAMPNRNYWHVPMFA-DKQNVHDASA-N
XLogP6.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 56.23
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

tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112341
tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11143656
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 154721172
ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 154721173
Methyl 2-(naphthalen-1-ylmethylideneamino)acetate
CID 13515359
tert-Butyl N-(naphthalen-2-yl-methylidene)alaninate
CID 24755707
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate
CID 11012675
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate
CID 11131129
Tert-butyl 2-(naphthalen-1-ylmethylideneamino)propanoate
CID 12167121
Tert-butyl 2-(anthracen-9-ylmethylideneamino)propanoate
CID 85842445
Tert-butyl 2-[[naphthalen-1-yl(phenyl)methylidene]amino]acetate
CID 101742387
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate
CID 134969338

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate (CID 154721176) is ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate is CCOC(=O)C(C/C=C/c1cccc2ccccc12)(/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is AMPNRNYWHVPMFA-DKQNVHDASA-N. The full InChI is InChI=1S/C25H22F3NO2/c1-2-31-23(30)24(25(26,27)28,29-18-19-10-4-3-5-11-19)17-9-15-21-14-8-13-20-12-6-7-16-22(20)21/h3-16,18H,2,17H2,1H3/b15-9+,29-18+.
What are the key properties of ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate?
ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 425.45 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 154721176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).