N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

C25H24ClN3O7 — CID 126329588

IUPACN-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24ClN3O7/c1-4-35-23-12-17(14-27-28-25(30)18-7-10-21(33-2)22(13-18)34-3)11-20(26)24(23)36-15-16-5-8-19(9-6-16)29(31)32/h5-14H,4,15H2,1-3H3,(H,28,30)/b27-14+
InChIKeyOCOJFSGEBLKSHI-MZJWZYIUSA-N
MW513.93 g/mol
LogP5.01
Rot. Bonds11

About N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126329588) has the molecular formula C25H24ClN3O7 and a molecular weight of 513.93 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126329588
Molecular FormulaC25H24ClN3O7
Molecular Weight513.93 g/mol
Exact Mass513.13
IUPAC NameN-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24ClN3O7/c1-4-35-23-12-17(14-27-28-25(30)18-7-10-21(33-2)22(13-18)34-3)11-20(26)24(23)36-15-16-5-8-19(9-6-16)29(31)32/h5-14H,4,15H2,1-3H3,(H,28,30)/b27-14+
InChIKeyOCOJFSGEBLKSHI-MZJWZYIUSA-N
XLogP5.01
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319671
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-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318487
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 5166677

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126329588) is N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is OCOJFSGEBLKSHI-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24ClN3O7/c1-4-35-23-12-17(14-27-28-25(30)18-7-10-21(33-2)22(13-18)34-3)11-20(26)24(23)36-15-16-5-8-19(9-6-16)29(31)32/h5-14H,4,15H2,1-3H3,(H,28,30)/b27-14+.
What are the key properties of N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 513.93 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126329588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).