4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C25H24Br2N2O5 — CID 2370993

IUPAC4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24Br2N2O5/c1-15-9-19(26)23(20(27)10-15)34-14-16-5-7-18(8-6-16)25(30)29-28-13-17-11-21(31-2)24(33-4)22(12-17)32-3/h5-13H,14H2,1-4H3,(H,29,30)
InChIKeyJAUSWRAZQWFBLJ-UHFFFAOYSA-N
MW592.28 g/mol
LogP5.89
Rot. Bonds9

About 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 2370993) has the molecular formula C25H24Br2N2O5 and a molecular weight of 592.28 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID2370993
Molecular FormulaC25H24Br2N2O5
Molecular Weight592.28 g/mol
Exact Mass590.01
IUPAC Name4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24Br2N2O5/c1-15-9-19(26)23(20(27)10-15)34-14-16-5-7-18(8-6-16)25(30)29-28-13-17-11-21(31-2)24(33-4)22(12-17)32-3/h5-13H,14H2,1-4H3,(H,29,30)
InChIKeyJAUSWRAZQWFBLJ-UHFFFAOYSA-N
XLogP5.89
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.28
LogP ≤ 55.89
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

4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 2370993) is 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is JAUSWRAZQWFBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N2O5/c1-15-9-19(26)23(20(27)10-15)34-14-16-5-7-18(8-6-16)25(30)29-28-13-17-11-21(31-2)24(33-4)22(12-17)32-3/h5-13H,14H2,1-4H3,(H,29,30).
What are the key properties of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 592.28 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 2370993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).