ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H20N2O5 — CID 3240202

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C18H20N2O5/c1-4-23-18(22)16-10(2)15(11(3)19-16)17(21)20-12-5-6-13-14(9-12)25-8-7-24-13/h5-6,9,19H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyUBIPZFNAFOPATJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.83
Rot. Bonds4

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3240202) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3240202
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C18H20N2O5/c1-4-23-18(22)16-10(2)15(11(3)19-16)17(21)20-12-5-6-13-14(9-12)25-8-7-24-13/h5-6,9,19H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyUBIPZFNAFOPATJ-UHFFFAOYSA-N
XLogP2.83
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3240202) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UBIPZFNAFOPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-23-18(22)16-10(2)15(11(3)19-16)17(21)20-12-5-6-13-14(9-12)25-8-7-24-13/h5-6,9,19H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3240202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).