4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide

C22H18ClN3O4 — CID 42991420

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C22H18ClN3O4/c1-15-12-19(10-11-20(15)23)30-14-16-6-8-17(9-7-16)22(27)25-24-13-18-4-2-3-5-21(18)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyQSNWYCBXCRMZER-ZMOGYAJESA-N
MW423.86 g/mol
LogP4.90
Rot. Bonds7

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide (PubChem CID 42991420) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
PubChem CID42991420
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C22H18ClN3O4/c1-15-12-19(10-11-20(15)23)30-14-16-6-8-17(9-7-16)22(27)25-24-13-18-4-2-3-5-21(18)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyQSNWYCBXCRMZER-ZMOGYAJESA-N
XLogP4.90
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 7930001
4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 7929973
N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925685
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
CID 19586029
N-[(2-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932964
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 40520553
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18281877
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(naphthalen-2-yloxymethyl)benzamide
CID 7928974
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 126078187

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide (CID 42991420) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide is Cc1cc(OCc2ccc(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide?
The InChIKey is QSNWYCBXCRMZER-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-15-12-19(10-11-20(15)23)30-14-16-6-8-17(9-7-16)22(27)25-24-13-18-4-2-3-5-21(18)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide?
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide has a molecular weight of 423.86 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 42991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).