1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one

C26H25F2NO2 — CID 143175154

IUPAC1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one
SMILESCCCCC(=O)c1cc(-c2ccc(F)c(F)c2)ccc1/N=C(\C)c1ccccc1OC
InChIInChI=1S/C26H25F2NO2/c1-4-5-9-25(30)21-15-18(19-11-13-22(27)23(28)16-19)12-14-24(21)29-17(2)20-8-6-7-10-26(20)31-3/h6-8,10-16H,4-5,9H2,1-3H3/b29-17+
InChIKeyQJJDVGYMZZGOSR-STBIYBPSSA-N
MW421.49 g/mol
LogP7.15
Rot. Bonds8

About 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one

1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one (PubChem CID 143175154) has the molecular formula C26H25F2NO2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one
PubChem CID143175154
Molecular FormulaC26H25F2NO2
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one
SMILESCCCCC(=O)c1cc(-c2ccc(F)c(F)c2)ccc1/N=C(\C)c1ccccc1OC
InChIInChI=1S/C26H25F2NO2/c1-4-5-9-25(30)21-15-18(19-11-13-22(27)23(28)16-19)12-14-24(21)29-17(2)20-8-6-7-10-26(20)31-3/h6-8,10-16H,4-5,9H2,1-3H3/b29-17+
InChIKeyQJJDVGYMZZGOSR-STBIYBPSSA-N
XLogP7.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one?
The IUPAC name of 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one (CID 143175154) is 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one.
What is the SMILES notation for 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one?
The canonical SMILES for 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one is CCCCC(=O)c1cc(-c2ccc(F)c(F)c2)ccc1/N=C(\C)c1ccccc1OC.
What is the InChIKey of 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one?
The InChIKey is QJJDVGYMZZGOSR-STBIYBPSSA-N. The full InChI is InChI=1S/C26H25F2NO2/c1-4-5-9-25(30)21-15-18(19-11-13-22(27)23(28)16-19)12-14-24(21)29-17(2)20-8-6-7-10-26(20)31-3/h6-8,10-16H,4-5,9H2,1-3H3/b29-17+.
What are the key properties of 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one?
1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one has a molecular weight of 421.49 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one is sourced from PubChem (CID 143175154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).