[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C19H21NO5 — CID 8654320

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(C)n1C
InChIInChI=1S/C19H21NO5/c1-12-8-15(13(2)20(12)3)16(21)11-25-19(22)10-14-4-5-17-18(9-14)24-7-6-23-17/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyCQNBVHMFAJBSIE-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.38
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 8654320) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID8654320
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(C)n1C
InChIInChI=1S/C19H21NO5/c1-12-8-15(13(2)20(12)3)16(21)11-25-19(22)10-14-4-5-17-18(9-14)24-7-6-23-17/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyCQNBVHMFAJBSIE-UHFFFAOYSA-N
XLogP2.38
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654312
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate
CID 16506941
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7599690
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599857
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580187
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168
(2,5-dimethylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324270

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 8654320) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is CQNBVHMFAJBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-8-15(13(2)20(12)3)16(21)11-25-19(22)10-14-4-5-17-18(9-14)24-7-6-23-17/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 343.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 8654320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).