1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine

C18H18Cl3NO2 — CID 126389107

IUPAC1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine
SMILESCC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C18H18Cl3NO2/c1-4-11(2)24-18-15(21)7-12(8-17(18)23-3)10-22-16-6-5-13(19)9-14(16)20/h5-11H,4H2,1-3H3/b22-10+/t11-/m1/s1
InChIKeyCXYYNWKCNUZRAB-WMJRALALSA-N
MW386.71 g/mol
LogP6.58
Rot. Bonds6

About 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine

1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine (PubChem CID 126389107) has the molecular formula C18H18Cl3NO2 and a molecular weight of 386.71 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine
PubChem CID126389107
Molecular FormulaC18H18Cl3NO2
Molecular Weight386.71 g/mol
Exact Mass385.04
IUPAC Name1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine
SMILESCC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C18H18Cl3NO2/c1-4-11(2)24-18-15(21)7-12(8-17(18)23-3)10-22-16-6-5-13(19)9-14(16)20/h5-11H,4H2,1-3H3/b22-10+/t11-/m1/s1
InChIKeyCXYYNWKCNUZRAB-WMJRALALSA-N
XLogP6.58
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine with MolForge

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Related Compounds

1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2-chlorophenyl)methanimine
CID 126386568
1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(3-chlorophenyl)methanimine
CID 126391506
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126380326
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]phenyl]acetamide
CID 126393613
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 126382076
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036197
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126381668
benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612403
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide
CID 126380002

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine (CID 126389107) is 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine is CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine?
The InChIKey is CXYYNWKCNUZRAB-WMJRALALSA-N. The full InChI is InChI=1S/C18H18Cl3NO2/c1-4-11(2)24-18-15(21)7-12(8-17(18)23-3)10-22-16-6-5-13(19)9-14(16)20/h5-11H,4H2,1-3H3/b22-10+/t11-/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine?
1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine has a molecular weight of 386.71 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine is sourced from PubChem (CID 126389107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).