[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate

C27H28N2O7 — CID 3777566

IUPAC[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(OC)c(OC)c3)cc2OCC)cc1
InChIInChI=1S/C27H28N2O7/c1-5-34-21-11-8-19(9-12-21)27(31)36-23-13-7-18(15-25(23)35-6-2)17-28-29-26(30)20-10-14-22(32-3)24(16-20)33-4/h7-17H,5-6H2,1-4H3,(H,29,30)
InChIKeySCJPJVGEMOUKKD-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.48
Rot. Bonds11

About [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate

[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate (PubChem CID 3777566) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
PubChem CID3777566
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(OC)c(OC)c3)cc2OCC)cc1
InChIInChI=1S/C27H28N2O7/c1-5-34-21-11-8-19(9-12-21)27(31)36-23-13-7-18(15-25(23)35-6-2)17-28-29-26(30)20-10-14-22(32-3)24(16-20)33-4/h7-17H,5-6H2,1-4H3,(H,29,30)
InChIKeySCJPJVGEMOUKKD-UHFFFAOYSA-N
XLogP4.48
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.48
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

[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6129052
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate (CID 3777566) is [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(OC)c(OC)c3)cc2OCC)cc1.
What is the InChIKey of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The InChIKey is SCJPJVGEMOUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-5-34-21-11-8-19(9-12-21)27(31)36-23-13-7-18(15-25(23)35-6-2)17-28-29-26(30)20-10-14-22(32-3)24(16-20)33-4/h7-17H,5-6H2,1-4H3,(H,29,30).
What are the key properties of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate has a molecular weight of 492.53 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3777566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).