2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile

C27H21F2N3O — CID 42796580

IUPAC2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N/OCc1ccccc1C#N)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C
InChIInChI=1S/C27H21F2N3O/c1-18(31-33-17-22-8-4-3-7-21(22)16-30)24-15-27(20-11-13-23(28)14-12-20)32(19(24)2)26-10-6-5-9-25(26)29/h3-15H,17H2,1-2H3/b31-18-
InChIKeyYBNQHZODCBDUHN-MNBJERMJSA-N
MW441.48 g/mol
LogP6.54
Rot. Bonds6

About 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile

2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile (PubChem CID 42796580) has the molecular formula C27H21F2N3O and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
PubChem CID42796580
Molecular FormulaC27H21F2N3O
Molecular Weight441.48 g/mol
Exact Mass441.17
IUPAC Name2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N/OCc1ccccc1C#N)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C
InChIInChI=1S/C27H21F2N3O/c1-18(31-33-17-22-8-4-3-7-21(22)16-30)24-15-27(20-11-13-23(28)14-12-20)32(19(24)2)26-10-6-5-9-25(26)29/h3-15H,17H2,1-2H3/b31-18-
InChIKeyYBNQHZODCBDUHN-MNBJERMJSA-N
XLogP6.54
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(2-fluorophenyl)methoxy]ethanimine
CID 42796575
2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 42796622
3-[[(Z)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 24718548
1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 71959683
(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine
CID 7348000
(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
1-(2-methyl-1,5-diphenylpyrrol-3-yl)-N-[(4-methylphenyl)methoxy]ethanimine
CID 71958669
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71959673
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(2-methylphenyl)methoxy]ethanimine
CID 42796566

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
The IUPAC name of 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile (CID 42796580) is 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile is C/C(=N/OCc1ccccc1C#N)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C.
What is the InChIKey of 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
The InChIKey is YBNQHZODCBDUHN-MNBJERMJSA-N. The full InChI is InChI=1S/C27H21F2N3O/c1-18(31-33-17-22-8-4-3-7-21(22)16-30)24-15-27(20-11-13-23(28)14-12-20)32(19(24)2)26-10-6-5-9-25(26)29/h3-15H,17H2,1-2H3/b31-18-.
What are the key properties of 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile has a molecular weight of 441.48 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 42796580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).