(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine

C22H24Cl3NO3 — CID 18430192

IUPAC(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCCO/N=C/c1ccccc1
InChIInChI=1S/C22H24Cl3NO3/c1-17-14-19(27-13-10-21(24)25)15-20(23)22(17)28-11-6-3-7-12-29-26-16-18-8-4-2-5-9-18/h2,4-5,8-10,14-16H,3,6-7,11-13H2,1H3/b26-16+
InChIKeyAHYRFLYQEUBKKY-WGOQTCKBSA-N
MW456.80 g/mol
LogP6.95
Rot. Bonds12

About (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine

(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine (PubChem CID 18430192) has the molecular formula C22H24Cl3NO3 and a molecular weight of 456.80 g/mol. Its IUPAC name is (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine
PubChem CID18430192
Molecular FormulaC22H24Cl3NO3
Molecular Weight456.80 g/mol
Exact Mass455.08
IUPAC Name(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCCO/N=C/c1ccccc1
InChIInChI=1S/C22H24Cl3NO3/c1-17-14-19(27-13-10-21(24)25)15-20(23)22(17)28-11-6-3-7-12-29-26-16-18-8-4-2-5-9-18/h2,4-5,8-10,14-16H,3,6-7,11-13H2,1H3/b26-16+
InChIKeyAHYRFLYQEUBKKY-WGOQTCKBSA-N
XLogP6.95
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 56.95
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

1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
CID 54482117
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430274
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
CID 18429424
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
CID 18429969
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
CID 18429754
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 54482523
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
CID 54296946
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
CID 54326942
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine
CID 54013461

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine?
The IUPAC name of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine (CID 18430192) is (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine.
What is the SMILES notation for (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine?
The canonical SMILES for (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine is Cc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCCO/N=C/c1ccccc1.
What is the InChIKey of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine?
The InChIKey is AHYRFLYQEUBKKY-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H24Cl3NO3/c1-17-14-19(27-13-10-21(24)25)15-20(23)22(17)28-11-6-3-7-12-29-26-16-18-8-4-2-5-9-18/h2,4-5,8-10,14-16H,3,6-7,11-13H2,1H3/b26-16+.
What are the key properties of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine?
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine has a molecular weight of 456.80 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine is sourced from PubChem (CID 18430192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).