N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C28H25BrClN3O3 — CID 5134261

IUPACN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H25BrClN3O3/c1-18-4-5-19(2)33(18)24-12-8-21(9-13-24)28(34)32-31-16-22-14-26(35-3)27(15-25(22)29)36-17-20-6-10-23(30)11-7-20/h4-16H,17H2,1-3H3,(H,32,34)
InChIKeyPSBTZFZZXBUOAE-UHFFFAOYSA-N
MW566.88 g/mol
LogP6.86
Rot. Bonds8

About N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 5134261) has the molecular formula C28H25BrClN3O3 and a molecular weight of 566.88 g/mol. Its IUPAC name is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID5134261
Molecular FormulaC28H25BrClN3O3
Molecular Weight566.88 g/mol
Exact Mass565.08
IUPAC NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H25BrClN3O3/c1-18-4-5-19(2)33(18)24-12-8-21(9-13-24)28(34)32-31-16-22-14-26(35-3)27(15-25(22)29)36-17-20-6-10-23(30)11-7-20/h4-16H,17H2,1-3H3,(H,32,34)
InChIKeyPSBTZFZZXBUOAE-UHFFFAOYSA-N
XLogP6.86
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.88
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 5430724
methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126195572
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126085583
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197913
4-(2,5-dimethylpyrrol-1-yl)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3515304
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 9060329
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126058299

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 5134261) is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is COc1cc(C=NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is PSBTZFZZXBUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClN3O3/c1-18-4-5-19(2)33(18)24-12-8-21(9-13-24)28(34)32-31-16-22-14-26(35-3)27(15-25(22)29)36-17-20-6-10-23(30)11-7-20/h4-16H,17H2,1-3H3,(H,32,34).
What are the key properties of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 566.88 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 5134261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).