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

C26H23BrCl2N2O5 — CID 126326731

IUPACN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC
InChIInChI=1S/C26H23BrCl2N2O5/c1-4-9-35-22-8-6-17(12-23(22)33-2)26(32)31-30-14-16-10-20(27)25(24(11-16)34-3)36-15-18-5-7-19(28)13-21(18)29/h4-8,10-14H,1,9,15H2,2-3H3,(H,31,32)/b30-14+
InChIKeyDMMVXDHONWJWES-AMVVHIIESA-N
MW594.29 g/mol
LogP6.68
Rot. Bonds11

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126326731) has the molecular formula C26H23BrCl2N2O5 and a molecular weight of 594.29 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126326731
Molecular FormulaC26H23BrCl2N2O5
Molecular Weight594.29 g/mol
Exact Mass592.02
IUPAC NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC
InChIInChI=1S/C26H23BrCl2N2O5/c1-4-9-35-22-8-6-17(12-23(22)33-2)26(32)31-30-14-16-10-20(27)25(24(11-16)34-3)36-15-18-5-7-19(28)13-21(18)29/h4-8,10-14H,1,9,15H2,2-3H3,(H,31,32)/b30-14+
InChIKeyDMMVXDHONWJWES-AMVVHIIESA-N
XLogP6.68
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.29
LogP ≤ 56.68
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-ethoxy-4-prop-2-enoxybenzamide
CID 126333971
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317235
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126373687
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323010
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126339226
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126329551

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126326731) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is DMMVXDHONWJWES-AMVVHIIESA-N. The full InChI is InChI=1S/C26H23BrCl2N2O5/c1-4-9-35-22-8-6-17(12-23(22)33-2)26(32)31-30-14-16-10-20(27)25(24(11-16)34-3)36-15-18-5-7-19(28)13-21(18)29/h4-8,10-14H,1,9,15H2,2-3H3,(H,31,32)/b30-14+.
What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 594.29 g/mol, XLogP of 6.68, 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-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).