1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine

C22H18Cl2FNO2 — CID 126218474

IUPAC1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2FNO2/c1-2-27-19-8-6-18(7-9-19)26-13-16-11-20(23)22(21(24)12-16)28-14-15-4-3-5-17(25)10-15/h3-13H,2,14H2,1H3/b26-13+
InChIKeyPGGIMMYGZBZRNM-LGJNPRDNSA-N
MW418.30 g/mol
LogP6.86
Rot. Bonds7

About 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine

1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 126218474) has the molecular formula C22H18Cl2FNO2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
PubChem CID126218474
Molecular FormulaC22H18Cl2FNO2
Molecular Weight418.30 g/mol
Exact Mass417.07
IUPAC Name1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2FNO2/c1-2-27-19-8-6-18(7-9-19)26-13-16-11-20(23)22(21(24)12-16)28-14-15-4-3-5-17(25)10-15/h3-13H,2,14H2,1H3/b26-13+
InChIKeyPGGIMMYGZBZRNM-LGJNPRDNSA-N
XLogP6.86
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214930
1-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126217786
1-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126220469
1-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-N-(4-phenoxyphenyl)methanimine
CID 126216496
1-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126216961
(NE)-N-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91682760
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217330
1-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223346
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315930
1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126223016
N'-[(Z)-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8930005

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
The IUPAC name of 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine (CID 126218474) is 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine.
What is the SMILES notation for 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
The canonical SMILES for 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
The InChIKey is PGGIMMYGZBZRNM-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H18Cl2FNO2/c1-2-27-19-8-6-18(7-9-19)26-13-16-11-20(23)22(21(24)12-16)28-14-15-4-3-5-17(25)10-15/h3-13H,2,14H2,1H3/b26-13+.
What are the key properties of 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine has a molecular weight of 418.30 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 126218474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).