4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine

C18H18ClF2NO3 — CID 173358911

IUPAC4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine
SMILESCCON=CCCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C18H18ClF2NO3/c1-2-24-22-7-3-4-8-23-18-6-5-15(12-17(18)19)25-16-10-13(20)9-14(21)11-16/h5-7,9-12H,2-4,8H2,1H3
InChIKeyVYBBZLCRKUALSK-UHFFFAOYSA-N
MW369.80 g/mol
LogP5.59
Rot. Bonds9

About 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine

4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine (PubChem CID 173358911) has the molecular formula C18H18ClF2NO3 and a molecular weight of 369.80 g/mol. Its IUPAC name is 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine.

Molecular Properties

Compound Name4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine
PubChem CID173358911
Molecular FormulaC18H18ClF2NO3
Molecular Weight369.80 g/mol
Exact Mass369.09
IUPAC Name4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine
SMILESCCON=CCCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C18H18ClF2NO3/c1-2-24-22-7-3-4-8-23-18-6-5-15(12-17(18)19)25-16-10-13(20)9-14(21)11-16/h5-7,9-12H,2-4,8H2,1H3
InChIKeyVYBBZLCRKUALSK-UHFFFAOYSA-N
XLogP5.59
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.80
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814
3-[2-chloro-4-(3-fluorophenoxy)phenoxy]propanal
CID 19746302
1-ethoxyethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966639
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 54139372
2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966686
(2S)-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
CID 10207242
3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
CID 98783905
2-(3-chloro-4-ethoxyphenoxy)ethanamine
CID 96671591
4-(2-chloro-4-fluorophenoxy)-2-ethoxyaniline
CID 63676750
1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole
CID 19759768

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine?
The IUPAC name of 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine (CID 173358911) is 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine.
What is the SMILES notation for 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine?
The canonical SMILES for 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine is CCON=CCCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine?
The InChIKey is VYBBZLCRKUALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2NO3/c1-2-24-22-7-3-4-8-23-18-6-5-15(12-17(18)19)25-16-10-13(20)9-14(21)11-16/h5-7,9-12H,2-4,8H2,1H3.
What are the key properties of 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine?
4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine has a molecular weight of 369.80 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine is sourced from PubChem (CID 173358911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).