N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

C26H26BrClN2O5 — CID 126328953

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C26H26BrClN2O5/c1-4-33-22-11-8-19(14-23(22)32-3)26(31)30-29-15-18-12-21(28)25(24(13-18)34-5-2)35-16-17-6-9-20(27)10-7-17/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyXYOWDWITPFNHKW-WKULSOCRSA-N
MW561.86 g/mol
LogP6.25
Rot. Bonds11

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126328953) has the molecular formula C26H26BrClN2O5 and a molecular weight of 561.86 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
PubChem CID126328953
Molecular FormulaC26H26BrClN2O5
Molecular Weight561.86 g/mol
Exact Mass560.07
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C26H26BrClN2O5/c1-4-33-22-11-8-19(14-23(22)32-3)26(31)30-29-15-18-12-21(28)25(24(13-18)34-5-2)35-16-17-6-9-20(27)10-7-17/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyXYOWDWITPFNHKW-WKULSOCRSA-N
XLogP6.25
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 17246436
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126328953) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The InChIKey is XYOWDWITPFNHKW-WKULSOCRSA-N. The full InChI is InChI=1S/C26H26BrClN2O5/c1-4-33-22-11-8-19(14-23(22)32-3)26(31)30-29-15-18-12-21(28)25(24(13-18)34-5-2)35-16-17-6-9-20(27)10-7-17/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 561.86 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126328953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).