1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C18H13NO5 — CID 3931353

IUPAC1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13NO5/c1-11-16(17(19-24-11)12-5-3-2-4-6-12)18(20)23-13-7-8-14-15(9-13)22-10-21-14/h2-9H,10H2,1H3
InChIKeyBZXUQQBCYXLAKD-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.60
Rot. Bonds3

About 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 3931353) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID3931353
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13NO5/c1-11-16(17(19-24-11)12-5-3-2-4-6-12)18(20)23-13-7-8-14-15(9-13)22-10-21-14/h2-9H,10H2,1H3
InChIKeyBZXUQQBCYXLAKD-UHFFFAOYSA-N
XLogP3.60
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7901076
(4-benzoylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4240188
(4-acetylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648489
[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5497419
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015
2-(4-methylphenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614298
1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 8766098
(1,3-diphenylpropan-2-ylideneamino) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2803466
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 5129232

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 3931353) is 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is BZXUQQBCYXLAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-11-16(17(19-24-11)12-5-3-2-4-6-12)18(20)23-13-7-8-14-15(9-13)22-10-21-14/h2-9H,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3931353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).