(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate

C21H22N2O5 — CID 56800284

IUPAC(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1nc(COC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)oc1C
InChIInChI=1S/C21H22N2O5/c1-12-9-17(21(24)27-11-20-22-13(2)15(4)28-20)14(3)23(12)16-5-6-18-19(10-16)26-8-7-25-18/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyBCOGKEKHBRPVBW-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.83
Rot. Bonds4

About (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate

(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 56800284) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID56800284
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1nc(COC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)oc1C
InChIInChI=1S/C21H22N2O5/c1-12-9-17(21(24)27-11-20-22-13(2)15(4)28-20)14(3)23(12)16-5-6-18-19(10-16)26-8-7-25-18/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyBCOGKEKHBRPVBW-UHFFFAOYSA-N
XLogP3.83
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
CID 55567277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18204796
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3920370
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558577
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
CID 55689207
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylpyrrole-3-carboxamide
CID 78849538
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
CID 52723763
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646462
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4838795

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate (CID 56800284) is (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate is Cc1nc(COC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)oc1C.
What is the InChIKey of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is BCOGKEKHBRPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-9-17(21(24)27-11-20-22-13(2)15(4)28-20)14(3)23(12)16-5-6-18-19(10-16)26-8-7-25-18/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate?
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 56800284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).