4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C22H18ClN3O5 — CID 126195826

IUPAC4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18ClN3O5/c1-30-21-12-15(13-24-25-22(27)17-6-8-18(23)9-7-17)5-10-20(21)31-14-16-3-2-4-19(11-16)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyQWZKSTMKGBQJAO-CFRMEGHHSA-N
MW439.86 g/mol
LogP4.60
Rot. Bonds8

About 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126195826) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID126195826
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18ClN3O5/c1-30-21-12-15(13-24-25-22(27)17-6-8-18(23)9-7-17)5-10-20(21)31-14-16-3-2-4-19(11-16)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyQWZKSTMKGBQJAO-CFRMEGHHSA-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-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126198633
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 112537999
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 110506034
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126331077

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126195826) is 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is QWZKSTMKGBQJAO-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-30-21-12-15(13-24-25-22(27)17-6-8-18(23)9-7-17)5-10-20(21)31-14-16-3-2-4-19(11-16)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-.
What are the key properties of 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide 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 4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126195826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).