N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide

C22H18ClN3O5 — CID 6872852

IUPACN-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OCc1ccccc1Cl
InChIInChI=1S/C22H18ClN3O5/c1-30-20-10-9-15(11-21(20)31-14-17-5-2-3-8-19(17)23)13-24-25-22(27)16-6-4-7-18(12-16)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyHPLIZCGXSVGHBC-ZMOGYAJESA-N
MW439.86 g/mol
LogP4.60
Rot. Bonds8

About N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 6872852) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide
PubChem CID6872852
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC NameN-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OCc1ccccc1Cl
InChIInChI=1S/C22H18ClN3O5/c1-30-20-10-9-15(11-21(20)31-14-17-5-2-3-8-19(17)23)13-24-25-22(27)16-6-4-7-18(12-16)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyHPLIZCGXSVGHBC-ZMOGYAJESA-N
XLogP4.60
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 25252437
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
4-acetamido-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 3918813
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 94851424
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 5166677
3-chloro-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 94847745
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5245244

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide (CID 6872852) is N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is HPLIZCGXSVGHBC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-30-20-10-9-15(11-21(20)31-14-17-5-2-3-8-19(17)23)13-24-25-22(27)16-6-4-7-18(12-16)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 439.86 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6872852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).