(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine

C24H27ClFNO2 — CID 59062273

IUPAC(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine
SMILESCC(C)=Cc1ccc(O[C@H]2CC[C@@H](/C(C)=N/OCc3cccc(Cl)c3)C2)c(F)c1
InChIInChI=1S/C24H27ClFNO2/c1-16(2)11-18-7-10-24(23(26)13-18)29-22-9-8-20(14-22)17(3)27-28-15-19-5-4-6-21(25)12-19/h4-7,10-13,20,22H,8-9,14-15H2,1-3H3/b27-17+/t20-,22+/m1/s1
InChIKeyKCCAYJQPSSXKIE-IFTDJOHKSA-N
MW415.94 g/mol
LogP7.04
Rot. Bonds7

About (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine

(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine (PubChem CID 59062273) has the molecular formula C24H27ClFNO2 and a molecular weight of 415.94 g/mol. Its IUPAC name is (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine.

Molecular Properties

Compound Name(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine
PubChem CID59062273
Molecular FormulaC24H27ClFNO2
Molecular Weight415.94 g/mol
Exact Mass415.17
IUPAC Name(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine
SMILESCC(C)=Cc1ccc(O[C@H]2CC[C@@H](/C(C)=N/OCc3cccc(Cl)c3)C2)c(F)c1
InChIInChI=1S/C24H27ClFNO2/c1-16(2)11-18-7-10-24(23(26)13-18)29-22-9-8-20(14-22)17(3)27-28-15-19-5-4-6-21(25)12-19/h4-7,10-13,20,22H,8-9,14-15H2,1-3H3/b27-17+/t20-,22+/m1/s1
InChIKeyKCCAYJQPSSXKIE-IFTDJOHKSA-N
XLogP7.04
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine?
The IUPAC name of (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine (CID 59062273) is (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine.
What is the SMILES notation for (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine?
The canonical SMILES for (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine is CC(C)=Cc1ccc(O[C@H]2CC[C@@H](/C(C)=N/OCc3cccc(Cl)c3)C2)c(F)c1.
What is the InChIKey of (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine?
The InChIKey is KCCAYJQPSSXKIE-IFTDJOHKSA-N. The full InChI is InChI=1S/C24H27ClFNO2/c1-16(2)11-18-7-10-24(23(26)13-18)29-22-9-8-20(14-22)17(3)27-28-15-19-5-4-6-21(25)12-19/h4-7,10-13,20,22H,8-9,14-15H2,1-3H3/b27-17+/t20-,22+/m1/s1.
What are the key properties of (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine?
(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine has a molecular weight of 415.94 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine is sourced from PubChem (CID 59062273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).