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

C32H29N3O7 — CID 126230149

IUPAC[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C32H29N3O7/c1-20-12-14-21(15-13-20)30(36)34-25-10-7-9-22(16-25)31(37)35-33-19-23-8-5-6-11-26(23)42-32(38)24-17-27(39-2)29(41-4)28(18-24)40-3/h5-19H,1-4H3,(H,34,36)(H,35,37)
InChIKeyHWLHDZQUMPLZCH-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.26
Rot. Bonds10

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

[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126230149) has the molecular formula C32H29N3O7 and a molecular weight of 567.60 g/mol. Its IUPAC name is [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126230149
Molecular FormulaC32H29N3O7
Molecular Weight567.60 g/mol
Exact Mass567.20
IUPAC Name[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C32H29N3O7/c1-20-12-14-21(15-13-20)30(36)34-25-10-7-9-22(16-25)31(37)35-33-19-23-8-5-6-11-26(23)42-32(38)24-17-27(39-2)29(41-4)28(18-24)40-3/h5-19H,1-4H3,(H,34,36)(H,35,37)
InChIKeyHWLHDZQUMPLZCH-UHFFFAOYSA-N
XLogP5.26
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.26
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-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230130
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126230149) is [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)cc(OC)c1OC.
What is the InChIKey of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is HWLHDZQUMPLZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7/c1-20-12-14-21(15-13-20)30(36)34-25-10-7-9-22(16-25)31(37)35-33-19-23-8-5-6-11-26(23)42-32(38)24-17-27(39-2)29(41-4)28(18-24)40-3/h5-19H,1-4H3,(H,34,36)(H,35,37).
What are the key properties of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 567.60 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126230149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).