[2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C31H19Br2N3O5 — CID 56698301

IUPAC[2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)c2ccc3ccccc3n2)cc1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C31H19Br2N3O5/c32-23-11-6-21(7-12-23)30(38)40-27-16-5-19(17-28(27)41-31(39)22-8-13-24(33)14-9-22)18-34-36-29(37)26-15-10-20-3-1-2-4-25(20)35-26/h1-18H,(H,36,37)/b34-18+
InChIKeyUBEHNRZYUIDBES-FABQOPTDSA-N
MW673.32 g/mol
LogP6.96
Rot. Bonds7

About [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 56698301) has the molecular formula C31H19Br2N3O5 and a molecular weight of 673.32 g/mol. Its IUPAC name is [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID56698301
Molecular FormulaC31H19Br2N3O5
Molecular Weight673.32 g/mol
Exact Mass670.97
IUPAC Name[2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)c2ccc3ccccc3n2)cc1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C31H19Br2N3O5/c32-23-11-6-21(7-12-23)30(38)40-27-16-5-19(17-28(27)41-31(39)22-8-13-24(33)14-9-22)18-34-36-29(37)26-15-10-20-3-1-2-4-25(20)35-26/h1-18H,(H,36,37)/b34-18+
InChIKeyUBEHNRZYUIDBES-FABQOPTDSA-N
XLogP6.96
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.32
LogP ≤ 56.96
H-Bond Donors ≤ 51
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

N-[(5-bromo-2-ethoxyphenyl)methylideneamino]quinoline-2-carboxamide
CID 1237546
[4-[(E)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6872836
[4-[(Z)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5430839
N-[(E)-pyridin-4-ylmethylideneamino]quinoline-2-carboxamide
CID 6906634
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337
[2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126401835
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6035541
N-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]quinoline-2-carboxamide
CID 59092385
N-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]quinoline-2-carboxamide
CID 54571447

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 56698301) is [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(/C=N/NC(=O)c2ccc3ccccc3n2)cc1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is UBEHNRZYUIDBES-FABQOPTDSA-N. The full InChI is InChI=1S/C31H19Br2N3O5/c32-23-11-6-21(7-12-23)30(38)40-27-16-5-19(17-28(27)41-31(39)22-8-13-24(33)14-9-22)18-34-36-29(37)26-15-10-20-3-1-2-4-25(20)35-26/h1-18H,(H,36,37)/b34-18+.
What are the key properties of [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 673.32 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobenzoyl)oxy-4-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 56698301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).