N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C27H27BrClN3O6 — CID 126328160

IUPACN-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)ccc1OC
InChIInChI=1S/C27H27BrClN3O6/c1-4-36-23-14-18(6-11-22(23)35-3)27(34)32-30-15-17-12-21(28)26(24(13-17)37-5-2)38-16-25(33)31-20-9-7-19(29)8-10-20/h6-15H,4-5,16H2,1-3H3,(H,31,33)(H,32,34)/b30-15+
InChIKeyINOJDIVTJDDDCY-FJEPWZHXSA-N
MW604.89 g/mol
LogP5.69
Rot. Bonds12

About N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126328160) has the molecular formula C27H27BrClN3O6 and a molecular weight of 604.89 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
PubChem CID126328160
Molecular FormulaC27H27BrClN3O6
Molecular Weight604.89 g/mol
Exact Mass603.08
IUPAC NameN-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)ccc1OC
InChIInChI=1S/C27H27BrClN3O6/c1-4-36-23-14-18(6-11-22(23)35-3)27(34)32-30-15-17-12-21(28)26(24(13-17)37-5-2)38-16-25(33)31-20-9-7-19(29)8-10-20/h6-15H,4-5,16H2,1-3H3,(H,31,33)(H,32,34)/b30-15+
InChIKeyINOJDIVTJDDDCY-FJEPWZHXSA-N
XLogP5.69
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.89
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126327696
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126321959
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126328160) is N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)ccc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The InChIKey is INOJDIVTJDDDCY-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H27BrClN3O6/c1-4-36-23-14-18(6-11-22(23)35-3)27(34)32-30-15-17-12-21(28)26(24(13-17)37-5-2)38-16-25(33)31-20-9-7-19(29)8-10-20/h6-15H,4-5,16H2,1-3H3,(H,31,33)(H,32,34)/b30-15+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 604.89 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126328160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).