[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C22H17BrN2O5 — CID 5236824

IUPAC[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccccc2O)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H17BrN2O5/c1-29-20-11-14(13-24-25-21(27)17-7-2-3-8-18(17)26)9-10-19(20)30-22(28)15-5-4-6-16(23)12-15/h2-13,26H,1H3,(H,25,27)
InChIKeyQMRPEUUUGHCUHC-UHFFFAOYSA-N
MW469.29 g/mol
LogP4.15
Rot. Bonds6

About [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 5236824) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID5236824
Molecular FormulaC22H17BrN2O5
Molecular Weight469.29 g/mol
Exact Mass468.03
IUPAC Name[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccccc2O)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H17BrN2O5/c1-29-20-11-14(13-24-25-21(27)17-7-2-3-8-18(17)26)9-10-19(20)30-22(28)15-5-4-6-16(23)12-15/h2-13,26H,1H3,(H,25,27)
InChIKeyQMRPEUUUGHCUHC-UHFFFAOYSA-N
XLogP4.15
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 54.15
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

[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[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
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4112598

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 5236824) is [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(C=NNC(=O)c2ccccc2O)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is QMRPEUUUGHCUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c1-29-20-11-14(13-24-25-21(27)17-7-2-3-8-18(17)26)9-10-19(20)30-22(28)15-5-4-6-16(23)12-15/h2-13,26H,1H3,(H,25,27).
What are the key properties of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 469.29 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 5236824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).