4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol

C23H26F3NO3 — CID 142193217

IUPAC4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol
SMILESC=C(O)C(Cc1cccc(/C(C)=N/OCc2ccccc2C(F)(F)F)c1)OC(C)C
InChIInChI=1S/C23H26F3NO3/c1-15(2)30-22(17(4)28)13-18-8-7-10-19(12-18)16(3)27-29-14-20-9-5-6-11-21(20)23(24,25)26/h5-12,15,22,28H,4,13-14H2,1-3H3/b27-16+
InChIKeyLRWSRQDKLZPBOF-JVWAILMASA-N
MW421.46 g/mol
LogP6.05
Rot. Bonds9

About 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol

4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol (PubChem CID 142193217) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol.

Molecular Properties

Compound Name4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol
PubChem CID142193217
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol
SMILESC=C(O)C(Cc1cccc(/C(C)=N/OCc2ccccc2C(F)(F)F)c1)OC(C)C
InChIInChI=1S/C23H26F3NO3/c1-15(2)30-22(17(4)28)13-18-8-7-10-19(12-18)16(3)27-29-14-20-9-5-6-11-21(20)23(24,25)26/h5-12,15,22,28H,4,13-14H2,1-3H3/b27-16+
InChIKeyLRWSRQDKLZPBOF-JVWAILMASA-N
XLogP6.05
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol?
The IUPAC name of 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol (CID 142193217) is 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol.
What is the SMILES notation for 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol?
The canonical SMILES for 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol is C=C(O)C(Cc1cccc(/C(C)=N/OCc2ccccc2C(F)(F)F)c1)OC(C)C.
What is the InChIKey of 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol?
The InChIKey is LRWSRQDKLZPBOF-JVWAILMASA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-15(2)30-22(17(4)28)13-18-8-7-10-19(12-18)16(3)27-29-14-20-9-5-6-11-21(20)23(24,25)26/h5-12,15,22,28H,4,13-14H2,1-3H3/b27-16+.
What are the key properties of 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol?
4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol has a molecular weight of 421.46 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-3-propan-2-yloxybut-1-en-2-ol is sourced from PubChem (CID 142193217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).