[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate

C29H27NO6 — CID 3976520

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
SMILESCc1cc(C(=O)COC(=O)COc2cccc3ccccc23)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C29H27NO6/c1-19-14-24(20(2)30(19)15-22-16-33-27-11-5-6-12-28(27)36-22)25(31)17-35-29(32)18-34-26-13-7-9-21-8-3-4-10-23(21)26/h3-14,22H,15-18H2,1-2H3
InChIKeyLMROBMILYSFJGQ-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.90
Rot. Bonds8

About [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate (PubChem CID 3976520) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
PubChem CID3976520
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
SMILESCc1cc(C(=O)COC(=O)COc2cccc3ccccc23)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C29H27NO6/c1-19-14-24(20(2)30(19)15-22-16-33-27-11-5-6-12-28(27)36-22)25(31)17-35-29(32)18-34-26-13-7-9-21-8-3-4-10-23(21)26/h3-14,22H,15-18H2,1-2H3
InChIKeyLMROBMILYSFJGQ-UHFFFAOYSA-N
XLogP4.90
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
CID 7892104
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 3978162
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
CID 40855284
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 4031784
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2626194
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 46609973
2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 41321231
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3925418

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate (CID 3976520) is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate is Cc1cc(C(=O)COC(=O)COc2cccc3ccccc23)c(C)n1CC1COc2ccccc2O1.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate?
The InChIKey is LMROBMILYSFJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-19-14-24(20(2)30(19)15-22-16-33-27-11-5-6-12-28(27)36-22)25(31)17-35-29(32)18-34-26-13-7-9-21-8-3-4-10-23(21)26/h3-14,22H,15-18H2,1-2H3.
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate has a molecular weight of 485.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate is sourced from PubChem (CID 3976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).