[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C30H19Br2ClN4O6 — CID 126230746

IUPAC[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(Br)cc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C30H19Br2ClN4O6/c31-21-14-20(28(25(32)16-21)43-27(38)12-11-18-5-3-8-23(13-18)37(41)42)17-34-36-29(39)19-6-4-7-22(15-19)35-30(40)24-9-1-2-10-26(24)33/h1-17H,(H,35,40)(H,36,39)/b12-11+,34-17?
InChIKeyKYPAJKZYPMHOGR-UYZRDYKWSA-N
MW726.77 g/mol
LogP7.41
Rot. Bonds9

About [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126230746) has the molecular formula C30H19Br2ClN4O6 and a molecular weight of 726.77 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126230746
Molecular FormulaC30H19Br2ClN4O6
Molecular Weight726.77 g/mol
Exact Mass723.94
IUPAC Name[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(Br)cc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C30H19Br2ClN4O6/c31-21-14-20(28(25(32)16-21)43-27(38)12-11-18-5-3-8-23(13-18)37(41)42)17-34-36-29(39)19-6-4-7-22(15-19)35-30(40)24-9-1-2-10-26(24)33/h1-17H,(H,35,40)(H,36,39)/b12-11+,34-17?
InChIKeyKYPAJKZYPMHOGR-UYZRDYKWSA-N
XLogP7.41
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233246
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126228364
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126232860
[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126233658
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126228426
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233896
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126231913
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126225272

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126230746) is [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(Br)cc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is KYPAJKZYPMHOGR-UYZRDYKWSA-N. The full InChI is InChI=1S/C30H19Br2ClN4O6/c31-21-14-20(28(25(32)16-21)43-27(38)12-11-18-5-3-8-23(13-18)37(41)42)17-34-36-29(39)19-6-4-7-22(15-19)35-30(40)24-9-1-2-10-26(24)33/h1-17H,(H,35,40)(H,36,39)/b12-11+,34-17?.
What are the key properties of [2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 726.77 g/mol, XLogP of 7.41, 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-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126230746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).