1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine

C19H21ClN2O4 — CID 126382076

IUPAC1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine
SMILESCC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H21ClN2O4/c1-5-13(3)26-19-16(20)8-14(9-18(19)25-4)11-21-15-7-6-12(2)17(10-15)22(23)24/h6-11,13H,5H2,1-4H3/b21-11+/t13-/m0/s1
InChIKeyITUBADQEBOESNL-PUFAJPFRSA-N
MW376.84 g/mol
LogP5.49
Rot. Bonds7

About 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine

1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine (PubChem CID 126382076) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine
PubChem CID126382076
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine
SMILESCC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H21ClN2O4/c1-5-13(3)26-19-16(20)8-14(9-18(19)25-4)11-21-15-7-6-12(2)17(10-15)22(23)24/h6-11,13H,5H2,1-4H3/b21-11+/t13-/m0/s1
InChIKeyITUBADQEBOESNL-PUFAJPFRSA-N
XLogP5.49
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126380326
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-(2-chlorophenyl)methanimine
CID 126386568
N-[4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]phenyl]acetamide
CID 126393613
1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine
CID 126389107
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 4595952
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126218866
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206827
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126220358

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine (CID 126382076) is 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine is CC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine?
The InChIKey is ITUBADQEBOESNL-PUFAJPFRSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-5-13(3)26-19-16(20)8-14(9-18(19)25-4)11-21-15-7-6-12(2)17(10-15)22(23)24/h6-11,13H,5H2,1-4H3/b21-11+/t13-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine?
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine has a molecular weight of 376.84 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine is sourced from PubChem (CID 126382076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).