[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

C29H31N3O6 — CID 6070722

IUPAC[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H31N3O6/c1-6-37-25-17-19(7-16-24(25)38-27(34)21-10-14-23(36-5)15-11-21)18-30-32-26(33)20-8-12-22(13-9-20)31-28(35)29(2,3)4/h7-18H,6H2,1-5H3,(H,31,35)(H,32,33)/b30-18-
InChIKeyWPZNUPZPEWSDNO-YKQZZPSBSA-N
MW517.58 g/mol
LogP5.06
Rot. Bonds9

About [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (PubChem CID 6070722) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
PubChem CID6070722
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H31N3O6/c1-6-37-25-17-19(7-16-24(25)38-27(34)21-10-14-23(36-5)15-11-21)18-30-32-26(33)20-8-12-22(13-9-20)31-28(35)29(2,3)4/h7-18H,6H2,1-5H3,(H,31,35)(H,32,33)/b30-18-
InChIKeyWPZNUPZPEWSDNO-YKQZZPSBSA-N
XLogP5.06
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
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'}

Analyze [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate with MolForge

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Related Compounds

4-[(2E)-2-(3-ethoxy-4-{[(2-methylphenyl)carbonyl]oxy}benzylidene)hydrazinyl]benzoic acid
CID 9643730
N-[(4-Dimethylaminophenyl)methylideneamino]-3,4,5-trimethoxy-benzamide
CID 285812
[2-Methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] benzoate
CID 305109
N-({N'-[(E)-[4-(Dimethylamino)phenyl]methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5333620
N'-(3,4-dimethoxybenzylidene)-2-hydroxy-4-quinolinecarbohydrazide
CID 5347123
[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5430393
[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 5569475
Benzoic acid 2-{[4-(2,2-dimethyl-propionylamino)-benzoyl]-hydrazonomethyl}-phenyl ester
CID 6871624
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6871636
[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6875717
2-{2-methoxy-4-[2-(3-methylbenzoyl)carbohydrazonoyl]phenoxy}-N-phenylacetamide
CID 9563824
N-[4-(3-Ethoxy-4-methoxy-benzylidene-hydrazinocarbonyl)-phenyl]-N-methyl-benzenesulfonamide
CID 9564325

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (CID 6070722) is [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The InChIKey is WPZNUPZPEWSDNO-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-6-37-25-17-19(7-16-24(25)38-27(34)21-10-14-23(36-5)15-11-21)18-30-32-26(33)20-8-12-22(13-9-20)31-28(35)29(2,3)4/h7-18H,6H2,1-5H3,(H,31,35)(H,32,33)/b30-18-.
What are the key properties of [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate has a molecular weight of 517.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 6070722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).