[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

C23H15Br2ClN2O4 — CID 126142241

IUPAC[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)COC2
InChIInChI=1S/C23H15Br2ClN2O4/c24-18-8-16(10-27-28-22(29)14-1-2-15-11-31-12-17(15)7-14)21(20(25)9-18)32-23(30)13-3-5-19(26)6-4-13/h1-10H,11-12H2,(H,28,29)
InChIKeyWTVLMQCCDYVBCG-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.88
Rot. Bonds5

About [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 126142241) has the molecular formula C23H15Br2ClN2O4 and a molecular weight of 578.64 g/mol. Its IUPAC name is [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID126142241
Molecular FormulaC23H15Br2ClN2O4
Molecular Weight578.64 g/mol
Exact Mass575.91
IUPAC Name[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)COC2
InChIInChI=1S/C23H15Br2ClN2O4/c24-18-8-16(10-27-28-22(29)14-1-2-15-11-31-12-17(15)7-14)21(20(25)9-18)32-23(30)13-3-5-19(26)6-4-13/h1-10H,11-12H2,(H,28,29)
InChIKeyWTVLMQCCDYVBCG-UHFFFAOYSA-N
XLogP5.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143780
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126230590
[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400988
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
CID 4566974
[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399243
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[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-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399690

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 126142241) is [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is O=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)COC2.
What is the InChIKey of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is WTVLMQCCDYVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2ClN2O4/c24-18-8-16(10-27-28-22(29)14-1-2-15-11-31-12-17(15)7-14)21(20(25)9-18)32-23(30)13-3-5-19(26)6-4-13/h1-10H,11-12H2,(H,28,29).
What are the key properties of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 578.64 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126142241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).