[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate

C23H18N2O5 — CID 3379561

IUPAC[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C23H18N2O5/c1-15-3-2-4-18(11-15)23(27)30-19-8-5-16(6-9-19)13-24-25-22(26)17-7-10-20-21(12-17)29-14-28-20/h2-13H,14H2,1H3,(H,25,26)
InChIKeyZEHKCHCIUZINHE-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.71
Rot. Bonds5

About [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate

[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate (PubChem CID 3379561) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
PubChem CID3379561
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C23H18N2O5/c1-15-3-2-4-18(11-15)23(27)30-19-8-5-16(6-9-19)13-24-25-22(26)17-7-10-20-21(12-17)29-14-28-20/h2-13H,14H2,1H3,(H,25,26)
InChIKeyZEHKCHCIUZINHE-UHFFFAOYSA-N
XLogP3.71
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5497419
[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3526997
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate (CID 3379561) is [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc4c(c3)OCO4)cc2)c1.
What is the InChIKey of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The InChIKey is ZEHKCHCIUZINHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-15-3-2-4-18(11-15)23(27)30-19-8-5-16(6-9-19)13-24-25-22(26)17-7-10-20-21(12-17)29-14-28-20/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate has a molecular weight of 402.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3379561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).