N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C26H24BrClN2O5 — CID 126318413

IUPACN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H24BrClN2O5/c1-4-11-34-22-10-7-19(14-23(22)32-2)26(31)30-29-15-18-12-21(27)25(24(13-18)33-3)35-16-17-5-8-20(28)9-6-17/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)/b29-15+
InChIKeyKGQBTPCNVKOTSY-WKULSOCRSA-N
MW559.84 g/mol
LogP6.03
Rot. Bonds11

About N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126318413) has the molecular formula C26H24BrClN2O5 and a molecular weight of 559.84 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126318413
Molecular FormulaC26H24BrClN2O5
Molecular Weight559.84 g/mol
Exact Mass558.06
IUPAC NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H24BrClN2O5/c1-4-11-34-22-10-7-19(14-23(22)32-2)26(31)30-29-15-18-12-21(27)25(24(13-18)33-3)35-16-17-5-8-20(28)9-6-17/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)/b29-15+
InChIKeyKGQBTPCNVKOTSY-WKULSOCRSA-N
XLogP6.03
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126312281
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333971
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316719
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126318413) is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is KGQBTPCNVKOTSY-WKULSOCRSA-N. The full InChI is InChI=1S/C26H24BrClN2O5/c1-4-11-34-22-10-7-19(14-23(22)32-2)26(31)30-29-15-18-12-21(27)25(24(13-18)33-3)35-16-17-5-8-20(28)9-6-17/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)/b29-15+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 559.84 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126318413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).