N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

C23H20BrClN2O4 — CID 126323347

IUPACN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C23H20BrClN2O4/c1-29-21-10-6-17(12-22(21)30-2)23(28)27-26-13-16-5-9-20(19(24)11-16)31-14-15-3-7-18(25)8-4-15/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+
InChIKeySKPPRYVSCXZOER-LGJNPRDNSA-N
MW503.78 g/mol
LogP5.46
Rot. Bonds8

About N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126323347) has the molecular formula C23H20BrClN2O4 and a molecular weight of 503.78 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126323347
Molecular FormulaC23H20BrClN2O4
Molecular Weight503.78 g/mol
Exact Mass502.03
IUPAC NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C23H20BrClN2O4/c1-29-21-10-6-17(12-22(21)30-2)23(28)27-26-13-16-5-9-20(19(24)11-16)31-14-15-3-7-18(25)8-4-15/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+
InChIKeySKPPRYVSCXZOER-LGJNPRDNSA-N
XLogP5.46
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126319422
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126322624

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126323347) is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is SKPPRYVSCXZOER-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20BrClN2O4/c1-29-21-10-6-17(12-22(21)30-2)23(28)27-26-13-16-5-9-20(19(24)11-16)31-14-15-3-7-18(25)8-4-15/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 503.78 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126323347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).