N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide

C23H20ClN3O5 — CID 5166677

IUPACN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C23H20ClN3O5/c1-15-6-8-16(9-7-15)14-32-22-20(24)10-17(11-21(22)31-2)13-25-26-23(28)18-4-3-5-19(12-18)27(29)30/h3-13H,14H2,1-2H3,(H,26,28)
InChIKeyOVXPXEOHMFYLTF-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.91
Rot. Bonds8

About N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 5166677) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID5166677
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C23H20ClN3O5/c1-15-6-8-16(9-7-15)14-32-22-20(24)10-17(11-21(22)31-2)13-25-26-23(28)18-4-3-5-19(12-18)27(29)30/h3-13H,14H2,1-2H3,(H,26,28)
InChIKeyOVXPXEOHMFYLTF-UHFFFAOYSA-N
XLogP4.91
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.91
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)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126312281
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3433096
N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126156174
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126060470
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 5166677) is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is COc1cc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is OVXPXEOHMFYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-15-6-8-16(9-7-15)14-32-22-20(24)10-17(11-21(22)31-2)13-25-26-23(28)18-4-3-5-19(12-18)27(29)30/h3-13H,14H2,1-2H3,(H,26,28).
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 453.88 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 5166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).