N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine

C18H25ClFNO3 — CID 22963603

IUPACN-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
SMILESCCc1cc(OC/C=C(\F)Cl)cc(C)c1OCCCON=C(C)C
InChIInChI=1S/C18H25ClFNO3/c1-5-15-12-16(22-10-7-17(19)20)11-14(4)18(15)23-8-6-9-24-21-13(2)3/h7,11-12H,5-6,8-10H2,1-4H3/b17-7-
InChIKeyUDAPGHCWEBMGFE-IDUWFGFVSA-N
MW357.85 g/mol
LogP5.17
Rot. Bonds10

About N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine

N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine (PubChem CID 22963603) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
PubChem CID22963603
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC NameN-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
SMILESCCc1cc(OC/C=C(\F)Cl)cc(C)c1OCCCON=C(C)C
InChIInChI=1S/C18H25ClFNO3/c1-5-15-12-16(22-10-7-17(19)20)11-14(4)18(15)23-8-6-9-24-21-13(2)3/h7,11-12H,5-6,8-10H2,1-4H3/b17-7-
InChIKeyUDAPGHCWEBMGFE-IDUWFGFVSA-N
XLogP5.17
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.85
LogP ≤ 55.17
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-Propanone, 1-(2,5-dimethoxyphenyl)-, oxime
CID 9603481
2-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methylbenzene
CID 17881311
4-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-3,5-diethylphenol
CID 17881385
2-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 17881410
2-[5-[(Z)-4-chloro-5,5,5-trifluoropent-3-enoxy]pentoxy]-5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methylbenzene
CID 17881455
2-[5-[(Z)-4-chloro-5,5,5-trifluoropent-3-enoxy]pentoxy]-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 17881471
(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 18429653
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430001
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430162
1-(3,3-Dichloroprop-2-enoxy)-2-fluoro-4-methoxy-3,5-dimethylbenzene
CID 18725378
1-(3,3-Dichloroprop-2-enoxy)-3,5-diethyl-2-fluoro-4-methoxybenzene
CID 18725379
5-(3,3-Dichloroprop-2-enoxy)-1-ethyl-2-methoxy-3-(trifluoromethyl)benzene
CID 18725533

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine (CID 22963603) is N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine is CCc1cc(OC/C=C(\F)Cl)cc(C)c1OCCCON=C(C)C.
What is the InChIKey of N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
The InChIKey is UDAPGHCWEBMGFE-IDUWFGFVSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-5-15-12-16(22-10-7-17(19)20)11-14(4)18(15)23-8-6-9-24-21-13(2)3/h7,11-12H,5-6,8-10H2,1-4H3/b17-7-.
What are the key properties of N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine has a molecular weight of 357.85 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 22963603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).