[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C29H31N3O7 — CID 3104580

IUPAC[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C29H31N3O7/c1-29(2,3)28(35)31-21-13-11-18(12-14-21)26(33)32-30-17-19-9-7-8-10-22(19)39-27(34)20-15-23(36-4)25(38-6)24(16-20)37-5/h7-17H,1-6H3,(H,31,35)(H,32,33)
InChIKeyJSWSYDFEOOOWTC-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.68
Rot. Bonds9

About [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3104580) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3104580
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C29H31N3O7/c1-29(2,3)28(35)31-21-13-11-18(12-14-21)26(33)32-30-17-19-9-7-8-10-22(19)39-27(34)20-15-23(36-4)25(38-6)24(16-20)37-5/h7-17H,1-6H3,(H,31,35)(H,32,33)
InChIKeyJSWSYDFEOOOWTC-UHFFFAOYSA-N
XLogP4.68
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
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-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012949
[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230130
[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5430601
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126027133
[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 124544586
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 3104580) is [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is JSWSYDFEOOOWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-29(2,3)28(35)31-21-13-11-18(12-14-21)26(33)32-30-17-19-9-7-8-10-22(19)39-27(34)20-15-23(36-4)25(38-6)24(16-20)37-5/h7-17H,1-6H3,(H,31,35)(H,32,33).
What are the key properties of [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 533.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3104580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).