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

C30H23Br2N3O5 — CID 126231758

IUPAC[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C30H23Br2N3O5/c1-18-6-3-9-21(12-18)30(38)40-27-22(13-23(31)16-26(27)32)17-33-35-29(37)19-7-4-10-24(14-19)34-28(36)20-8-5-11-25(15-20)39-2/h3-17H,1-2H3,(H,34,36)(H,35,37)
InChIKeyPRAIYDVZUCDTTI-UHFFFAOYSA-N
MW665.34 g/mol
LogP6.76
Rot. Bonds8

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

[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126231758) has the molecular formula C30H23Br2N3O5 and a molecular weight of 665.34 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID126231758
Molecular FormulaC30H23Br2N3O5
Molecular Weight665.34 g/mol
Exact Mass663.00
IUPAC Name[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C30H23Br2N3O5/c1-18-6-3-9-21(12-18)30(38)40-27-22(13-23(31)16-26(27)32)17-33-35-29(37)19-7-4-10-24(14-19)34-28(36)20-8-5-11-25(15-20)39-2/h3-17H,1-2H3,(H,34,36)(H,35,37)
InChIKeyPRAIYDVZUCDTTI-UHFFFAOYSA-N
XLogP6.76
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.34
LogP ≤ 56.76
H-Bond Donors ≤ 52
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'}, {'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] 4-methoxybenzoate
CID 126232751
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[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-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126233658
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
N-[(E)-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126278906
N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126277474

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126231758) is [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is COc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3cccc(C)c3)c2)c1.
What is the InChIKey of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is PRAIYDVZUCDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Br2N3O5/c1-18-6-3-9-21(12-18)30(38)40-27-22(13-23(31)16-26(27)32)17-33-35-29(37)19-7-4-10-24(14-19)34-28(36)20-8-5-11-25(15-20)39-2/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] 3-methylbenzoate?
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 665.34 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126231758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).