4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile

C18H18N2O3 — CID 2444807

IUPAC4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile
SMILESCCOc1ccc(C=NOCc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H18N2O3/c1-3-22-17-9-8-16(10-18(17)21-2)12-20-23-13-15-6-4-14(11-19)5-7-15/h4-10,12H,3,13H2,1-2H3
InChIKeyZTWLRTVFJUOCEF-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.52
Rot. Bonds7

About 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile

4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile (PubChem CID 2444807) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile
PubChem CID2444807
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile
SMILESCCOc1ccc(C=NOCc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H18N2O3/c1-3-22-17-9-8-16(10-18(17)21-2)12-20-23-13-15-6-4-14(11-19)5-7-15/h4-10,12H,3,13H2,1-2H3
InChIKeyZTWLRTVFJUOCEF-UHFFFAOYSA-N
XLogP3.52
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856065
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxymethyl]benzonitrile
CID 2457929
1-(4-ethoxy-3-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
CID 76854403
(E)-N-[(3-bromo-4-fluorophenyl)methoxy]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 60523490
(Z)-1-(4-ethoxy-3-methoxyphenyl)-N-[2-(4-ethoxyphenoxy)ethoxy]methanimine
CID 6219023
4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]benzonitrile
CID 26054579
4-[[(2-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile
CID 2435222
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
N-[(2-chloro-4-fluorophenyl)methoxy]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 4850797
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
(E)-N-(5-cyano-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 49183329

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile?
The IUPAC name of 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile (CID 2444807) is 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile is CCOc1ccc(C=NOCc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile?
The InChIKey is ZTWLRTVFJUOCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-22-17-9-8-16(10-18(17)21-2)12-20-23-13-15-6-4-14(11-19)5-7-15/h4-10,12H,3,13H2,1-2H3.
What are the key properties of 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile?
4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile has a molecular weight of 310.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxy-3-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 2444807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).