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

C28H24FN3O2 — CID 42796622

IUPAC2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
SMILESCOc1cccc(-n2c(-c3ccc(F)cc3)cc(/C(C)=N\OCc3ccccc3C#N)c2C)c1
InChIInChI=1S/C28H24FN3O2/c1-19(31-34-18-23-8-5-4-7-22(23)17-30)27-16-28(21-11-13-24(29)14-12-21)32(20(27)2)25-9-6-10-26(15-25)33-3/h4-16H,18H2,1-3H3/b31-19-
InChIKeyYQTPUSLLXRVVTC-DXJNIWACSA-N
MW453.52 g/mol
LogP6.41
Rot. Bonds7

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

2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile (PubChem CID 42796622) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
PubChem CID42796622
Molecular FormulaC28H24FN3O2
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC Name2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
SMILESCOc1cccc(-n2c(-c3ccc(F)cc3)cc(/C(C)=N\OCc3ccccc3C#N)c2C)c1
InChIInChI=1S/C28H24FN3O2/c1-19(31-34-18-23-8-5-4-7-22(23)17-30)27-16-28(21-11-13-24(29)14-12-21)32(20(27)2)25-9-6-10-26(15-25)33-3/h4-16H,18H2,1-3H3/b31-19-
InChIKeyYQTPUSLLXRVVTC-DXJNIWACSA-N
XLogP6.41
TPSA59.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[[(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 42796580
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(2-methylphenyl)methoxy]ethanimine
CID 42796566
3-[[(Z)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 24718548
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(2-fluorophenyl)methoxy]ethanimine
CID 42796575
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 71959683
(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
CID 93116599
(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
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71959673

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
The IUPAC name of 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile (CID 42796622) is 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile is COc1cccc(-n2c(-c3ccc(F)cc3)cc(/C(C)=N\OCc3ccccc3C#N)c2C)c1.
What is the InChIKey of 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
The InChIKey is YQTPUSLLXRVVTC-DXJNIWACSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-19(31-34-18-23-8-5-4-7-22(23)17-30)27-16-28(21-11-13-24(29)14-12-21)32(20(27)2)25-9-6-10-26(15-25)33-3/h4-16H,18H2,1-3H3/b31-19-.
What are the key properties of 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile?
2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile has a molecular weight of 453.52 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 42796622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).