2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone

C28H22F3NO3 — CID 86291605

IUPAC2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H22F3NO3/c1-19(32-35-17-20-6-12-25(13-7-20)28(29,30)31)21-10-14-26(15-11-21)34-18-27(33)24-9-8-22-4-2-3-5-23(22)16-24/h2-16H,17-18H2,1H3/b32-19+
InChIKeyYSLDNOCIMNXKPJ-BIZUNTBRSA-N
MW477.48 g/mol
LogP7.06
Rot. Bonds8

About 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone

2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone (PubChem CID 86291605) has the molecular formula C28H22F3NO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone
PubChem CID86291605
Molecular FormulaC28H22F3NO3
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H22F3NO3/c1-19(32-35-17-20-6-12-25(13-7-20)28(29,30)31)21-10-14-26(15-11-21)34-18-27(33)24-9-8-22-4-2-3-5-23(22)16-24/h2-16H,17-18H2,1H3/b32-19+
InChIKeyYSLDNOCIMNXKPJ-BIZUNTBRSA-N
XLogP7.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone?
The IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone (CID 86291605) is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone?
The InChIKey is YSLDNOCIMNXKPJ-BIZUNTBRSA-N. The full InChI is InChI=1S/C28H22F3NO3/c1-19(32-35-17-20-6-12-25(13-7-20)28(29,30)31)21-10-14-26(15-11-21)34-18-27(33)24-9-8-22-4-2-3-5-23(22)16-24/h2-16H,17-18H2,1H3/b32-19+.
What are the key properties of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone?
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone has a molecular weight of 477.48 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 86291605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).