[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

C20H19NO5 — CID 3371382

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19NO5/c1-13-10-18(14(2)21(13)11-17-4-3-9-25-17)19(23)12-26-20(24)15-5-7-16(22)8-6-15/h3-10,22H,11-12H2,1-2H3
InChIKeyLHQBRLIMABHTCR-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.49
Rot. Bonds6

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 3371382) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID3371382
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19NO5/c1-13-10-18(14(2)21(13)11-17-4-3-9-25-17)19(23)12-26-20(24)15-5-7-16(22)8-6-15/h3-10,22H,11-12H2,1-2H3
InChIKeyLHQBRLIMABHTCR-UHFFFAOYSA-N
XLogP3.49
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 3371382) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is LHQBRLIMABHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13-10-18(14(2)21(13)11-17-4-3-9-25-17)19(23)12-26-20(24)15-5-7-16(22)8-6-15/h3-10,22H,11-12H2,1-2H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 353.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 3371382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).