[4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine

C23H23Cl3N2O4 — CID 89207941

IUPAC[4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine
SMILES[H]/N=C/c1ccc(OCCCC2CC(c3cc(OCC=C(Cl)Cl)cc(Cl)c3OC)=NO2)cc1
InChIInChI=1S/C23H23Cl3N2O4/c1-29-23-19(11-18(12-20(23)24)31-10-8-22(25)26)21-13-17(32-28-21)3-2-9-30-16-6-4-15(14-27)5-7-16/h4-8,11-12,14,17,27H,2-3,9-10,13H2,1H3/b27-14+
InChIKeyLQWJCWRZFFNSEU-MZJWZYIUSA-N
MW497.81 g/mol
LogP6.40
Rot. Bonds11

About [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine

[4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine (PubChem CID 89207941) has the molecular formula C23H23Cl3N2O4 and a molecular weight of 497.81 g/mol. Its IUPAC name is [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine.

Molecular Properties

Compound Name[4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine
PubChem CID89207941
Molecular FormulaC23H23Cl3N2O4
Molecular Weight497.81 g/mol
Exact Mass496.07
IUPAC Name[4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine
SMILES[H]/N=C/c1ccc(OCCCC2CC(c3cc(OCC=C(Cl)Cl)cc(Cl)c3OC)=NO2)cc1
InChIInChI=1S/C23H23Cl3N2O4/c1-29-23-19(11-18(12-20(23)24)31-10-8-22(25)26)21-13-17(32-28-21)3-2-9-30-16-6-4-15(14-27)5-7-16/h4-8,11-12,14,17,27H,2-3,9-10,13H2,1H3/b27-14+
InChIKeyLQWJCWRZFFNSEU-MZJWZYIUSA-N
XLogP6.40
TPSA73.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine?
The IUPAC name of [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine (CID 89207941) is [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine.
What is the SMILES notation for [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine?
The canonical SMILES for [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine is [H]/N=C/c1ccc(OCCCC2CC(c3cc(OCC=C(Cl)Cl)cc(Cl)c3OC)=NO2)cc1.
What is the InChIKey of [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine?
The InChIKey is LQWJCWRZFFNSEU-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H23Cl3N2O4/c1-29-23-19(11-18(12-20(23)24)31-10-8-22(25)26)21-13-17(32-28-21)3-2-9-30-16-6-4-15(14-27)5-7-16/h4-8,11-12,14,17,27H,2-3,9-10,13H2,1H3/b27-14+.
What are the key properties of [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine?
[4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine has a molecular weight of 497.81 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,2-oxazol-5-yl]propoxy]phenyl]methanimine is sourced from PubChem (CID 89207941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).