[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C26H19N3O6 — CID 5497419

IUPAC[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H19N3O6/c1-16-23(24(29-35-16)18-5-3-2-4-6-18)25(30)28-27-14-17-7-10-20(11-8-17)34-26(31)19-9-12-21-22(13-19)33-15-32-21/h2-14H,15H2,1H3,(H,28,30)/b27-14-
InChIKeyVCFMNSHCUAAMCY-VYYCAZPPSA-N
MW469.45 g/mol
LogP4.36
Rot. Bonds6

About [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 5497419) has the molecular formula C26H19N3O6 and a molecular weight of 469.45 g/mol. Its IUPAC name is [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID5497419
Molecular FormulaC26H19N3O6
Molecular Weight469.45 g/mol
Exact Mass469.13
IUPAC Name[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H19N3O6/c1-16-23(24(29-35-16)18-5-3-2-4-6-18)25(30)28-27-14-17-7-10-20(11-8-17)34-26(31)19-9-12-21-22(13-19)33-15-32-21/h2-14H,15H2,1H3,(H,28,30)/b27-14-
InChIKeyVCFMNSHCUAAMCY-VYYCAZPPSA-N
XLogP4.36
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.36
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

[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 3931353
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
N-[(4-bromophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219034
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(3-iodo-4-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 4143454
N-[(3-chlorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219053
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 135411416
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 5497419) is [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)N/N=C\c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is VCFMNSHCUAAMCY-VYYCAZPPSA-N. The full InChI is InChI=1S/C26H19N3O6/c1-16-23(24(29-35-16)18-5-3-2-4-6-18)25(30)28-27-14-17-7-10-20(11-8-17)34-26(31)19-9-12-21-22(13-19)33-15-32-21/h2-14H,15H2,1H3,(H,28,30)/b27-14-.
What are the key properties of [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 469.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 5497419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).