bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate

C42H34Br2N6O8 — CID 4247539

IUPACbis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
SMILESCCC(=O)Nc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(NC(=O)CC)cc2)cc1
InChIInChI=1S/C42H34Br2N6O8/c1-3-37(51)47-31-15-9-25(10-16-31)39(53)49-45-23-27-21-29(43)13-19-35(27)57-41(55)33-7-5-6-8-34(33)42(56)58-36-20-14-30(44)22-28(36)24-46-50-40(54)26-11-17-32(18-12-26)48-38(52)4-2/h5-24H,3-4H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyKFGCACINFZDVFC-UHFFFAOYSA-N
MW910.58 g/mol
LogP7.87
Rot. Bonds14

About bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate

bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate (PubChem CID 4247539) has the molecular formula C42H34Br2N6O8 and a molecular weight of 910.58 g/mol. Its IUPAC name is bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
PubChem CID4247539
Molecular FormulaC42H34Br2N6O8
Molecular Weight910.58 g/mol
Exact Mass908.08
IUPAC Namebis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
SMILESCCC(=O)Nc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(NC(=O)CC)cc2)cc1
InChIInChI=1S/C42H34Br2N6O8/c1-3-37(51)47-31-15-9-25(10-16-31)39(53)49-45-23-27-21-29(43)13-19-35(27)57-41(55)33-7-5-6-8-34(33)42(56)58-36-20-14-30(44)22-28(36)24-46-50-40(54)26-11-17-32(18-12-26)48-38(52)4-2/h5-24H,3-4H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyKFGCACINFZDVFC-UHFFFAOYSA-N
XLogP7.87
TPSA193.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.58
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[4-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864

Frequently Asked Questions

What is the IUPAC name of bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate (CID 4247539) is bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate is CCC(=O)Nc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(NC(=O)CC)cc2)cc1.
What is the InChIKey of bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
The InChIKey is KFGCACINFZDVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Br2N6O8/c1-3-37(51)47-31-15-9-25(10-16-31)39(53)49-45-23-27-21-29(43)13-19-35(27)57-41(55)33-7-5-6-8-34(33)42(56)58-36-20-14-30(44)22-28(36)24-46-50-40(54)26-11-17-32(18-12-26)48-38(52)4-2/h5-24H,3-4H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54).
What are the key properties of bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate has a molecular weight of 910.58 g/mol, XLogP of 7.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 4247539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).