[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C22H17BrN2O6 — CID 3807388

IUPAC[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C22H17BrN2O6/c1-30-17-6-2-13(3-7-17)22(29)31-20-9-4-15(23)10-14(20)12-24-25-21(28)18-8-5-16(26)11-19(18)27/h2-12,26-27H,1H3,(H,25,28)
InChIKeySWUVEPDNZXHALJ-UHFFFAOYSA-N
MW485.29 g/mol
LogP3.85
Rot. Bonds6

About [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3807388) has the molecular formula C22H17BrN2O6 and a molecular weight of 485.29 g/mol. Its IUPAC name is [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID3807388
Molecular FormulaC22H17BrN2O6
Molecular Weight485.29 g/mol
Exact Mass484.03
IUPAC Name[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C22H17BrN2O6/c1-30-17-6-2-13(3-7-17)22(29)31-20-9-4-15(23)10-14(20)12-24-25-21(28)18-8-5-16(26)11-19(18)27/h2-12,26-27H,1H3,(H,25,28)
InChIKeySWUVEPDNZXHALJ-UHFFFAOYSA-N
XLogP3.85
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 53.85
H-Bond Donors ≤ 53
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

[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 51060901
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5437491
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 51061150
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3807388) is [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is SWUVEPDNZXHALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O6/c1-30-17-6-2-13(3-7-17)22(29)31-20-9-4-15(23)10-14(20)12-24-25-21(28)18-8-5-16(26)11-19(18)27/h2-12,26-27H,1H3,(H,25,28).
What are the key properties of [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 485.29 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3807388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).