4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide

C25H22Br2ClN3O4 — CID 126262980

IUPAC4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H22Br2ClN3O4/c1-3-34-22-11-16(13-29-31-25(33)17-5-7-18(26)8-6-17)10-20(27)24(22)35-14-23(32)30-19-9-4-15(2)21(28)12-19/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+
InChIKeyQCBFPCZPQYOHTD-VFLNYLIXSA-N
MW623.73 g/mol
LogP6.35
Rot. Bonds9

About 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 126262980) has the molecular formula C25H22Br2ClN3O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID126262980
Molecular FormulaC25H22Br2ClN3O4
Molecular Weight623.73 g/mol
Exact Mass620.97
IUPAC Name4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H22Br2ClN3O4/c1-3-34-22-11-16(13-29-31-25(33)17-5-7-18(26)8-6-17)10-20(27)24(22)35-14-23(32)30-19-9-4-15(2)21(28)12-19/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+
InChIKeyQCBFPCZPQYOHTD-VFLNYLIXSA-N
XLogP6.35
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
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

N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126275105
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126266144
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5036413
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 126262980) is 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is QCBFPCZPQYOHTD-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H22Br2ClN3O4/c1-3-34-22-11-16(13-29-31-25(33)17-5-7-18(26)8-6-17)10-20(27)24(22)35-14-23(32)30-19-9-4-15(2)21(28)12-19/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+.
What are the key properties of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 623.73 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126262980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).