1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine

C22H16ClN3O3 — CID 3543445

IUPAC1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCc1ccc(-c2nc3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3o2)cc1C
InChIInChI=1S/C22H16ClN3O3/c1-13-3-5-16(9-14(13)2)22-25-19-11-17(6-8-21(19)29-22)24-12-15-4-7-18(23)20(10-15)26(27)28/h3-12H,1-2H3/b24-12+
InChIKeyWAXMEEDDEPKJEX-WYMPLXKRSA-N
MW405.84 g/mol
LogP6.42
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine

1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 3543445) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
PubChem CID3543445
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCc1ccc(-c2nc3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3o2)cc1C
InChIInChI=1S/C22H16ClN3O3/c1-13-3-5-16(9-14(13)2)22-25-19-11-17(6-8-21(19)29-22)24-12-15-4-7-18(23)20(10-15)26(27)28/h3-12H,1-2H3/b24-12+
InChIKeyWAXMEEDDEPKJEX-WYMPLXKRSA-N
XLogP6.42
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 56.42
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-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3998271
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 3442925
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4590942
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 3568721
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
CID 3538570
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine
CID 4094834
4-[(3,4-dimethylphenyl)iminomethyl]-2-nitrophenol
CID 137171984

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine (CID 3543445) is 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine is Cc1ccc(-c2nc3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3o2)cc1C.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The InChIKey is WAXMEEDDEPKJEX-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-13-3-5-16(9-14(13)2)22-25-19-11-17(6-8-21(19)29-22)24-12-15-4-7-18(23)20(10-15)26(27)28/h3-12H,1-2H3/b24-12+.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 405.84 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 3543445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).