N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

C22H17BrCl2N2O3 — CID 126085583

IUPACN-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17BrCl2N2O3/c1-29-20-10-16(12-26-27-22(28)15-5-3-2-4-6-15)17(23)11-21(20)30-13-14-7-8-18(24)19(25)9-14/h2-12H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyIXXODIMYKONXIT-RPPGKUMJSA-N
MW508.20 g/mol
LogP6.11
Rot. Bonds7

About N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126085583) has the molecular formula C22H17BrCl2N2O3 and a molecular weight of 508.20 g/mol. Its IUPAC name is N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID126085583
Molecular FormulaC22H17BrCl2N2O3
Molecular Weight508.20 g/mol
Exact Mass505.98
IUPAC NameN-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17BrCl2N2O3/c1-29-20-10-16(12-26-27-22(28)15-5-3-2-4-6-15)17(23)11-21(20)30-13-14-7-8-18(24)19(25)9-14/h2-12H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyIXXODIMYKONXIT-RPPGKUMJSA-N
XLogP6.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.20
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dichlorobenzamide
CID 5430767
(NZ)-N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 91689795
3,5-dibromo-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 126008222
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5134261
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 5430724
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126058299
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 126001660
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 54784589

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 126085583) is N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is IXXODIMYKONXIT-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O3/c1-29-20-10-16(12-26-27-22(28)15-5-3-2-4-6-15)17(23)11-21(20)30-13-14-7-8-18(24)19(25)9-14/h2-12H,13H2,1H3,(H,27,28)/b26-12+.
What are the key properties of N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 508.20 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126085583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).