[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C30H23Br2N3O6 — CID 126232751

IUPAC[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3cccc(OC)c3)c2)cc1
InChIInChI=1S/C30H23Br2N3O6/c1-39-24-11-9-18(10-12-24)30(38)41-27-21(13-22(31)16-26(27)32)17-33-35-29(37)19-5-3-7-23(14-19)34-28(36)20-6-4-8-25(15-20)40-2/h3-17H,1-2H3,(H,34,36)(H,35,37)
InChIKeyUTEBWLMFUYYYFJ-UHFFFAOYSA-N
MW681.34 g/mol
LogP6.46
Rot. Bonds9

About [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126232751) has the molecular formula C30H23Br2N3O6 and a molecular weight of 681.34 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID126232751
Molecular FormulaC30H23Br2N3O6
Molecular Weight681.34 g/mol
Exact Mass679.00
IUPAC Name[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3cccc(OC)c3)c2)cc1
InChIInChI=1S/C30H23Br2N3O6/c1-39-24-11-9-18(10-12-24)30(38)41-27-21(13-22(31)16-26(27)32)17-33-35-29(37)19-5-3-7-23(14-19)34-28(36)20-6-4-8-25(15-20)40-2/h3-17H,1-2H3,(H,34,36)(H,35,37)
InChIKeyUTEBWLMFUYYYFJ-UHFFFAOYSA-N
XLogP6.46
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.34
LogP ≤ 56.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126233658
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233246
[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126230590
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126232751) is [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3cccc(OC)c3)c2)cc1.
What is the InChIKey of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is UTEBWLMFUYYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Br2N3O6/c1-39-24-11-9-18(10-12-24)30(38)41-27-21(13-22(31)16-26(27)32)17-33-35-29(37)19-5-3-7-23(14-19)34-28(36)20-6-4-8-25(15-20)40-2/h3-17H,1-2H3,(H,34,36)(H,35,37).
What are the key properties of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 681.34 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126232751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).