[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C25H23BrN2O7 — CID 3793767

IUPAC[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H23BrN2O7/c1-31-20-8-5-15(12-22(20)33-3)24(29)28-27-14-17-11-18(26)7-10-19(17)35-25(30)16-6-9-21(32-2)23(13-16)34-4/h5-14H,1-4H3,(H,28,29)
InChIKeyUTVGJHLQHFDNIS-UHFFFAOYSA-N
MW543.37 g/mol
LogP4.47
Rot. Bonds9

About [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3793767) has the molecular formula C25H23BrN2O7 and a molecular weight of 543.37 g/mol. Its IUPAC name is [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID3793767
Molecular FormulaC25H23BrN2O7
Molecular Weight543.37 g/mol
Exact Mass542.07
IUPAC Name[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H23BrN2O7/c1-31-20-8-5-15(12-22(20)33-3)24(29)28-27-14-17-11-18(26)7-10-19(17)35-25(30)16-6-9-21(32-2)23(13-16)34-4/h5-14H,1-4H3,(H,28,29)
InChIKeyUTVGJHLQHFDNIS-UHFFFAOYSA-N
XLogP4.47
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3858566
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3677989
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3793767) is [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is UTVGJHLQHFDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O7/c1-31-20-8-5-15(12-22(20)33-3)24(29)28-27-14-17-11-18(26)7-10-19(17)35-25(30)16-6-9-21(32-2)23(13-16)34-4/h5-14H,1-4H3,(H,28,29).
What are the key properties of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 543.37 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3793767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).