7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one

C19H17NO5 — CID 8882039

IUPAC7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C
InChIInChI=1S/C19H17NO5/c1-10-18(12(3)21)11(2)20-19(10)15(22)9-24-14-6-4-13-5-7-17(23)25-16(13)8-14/h4-8,20H,9H2,1-3H3
InChIKeyZNUWCFDFPWSKRK-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.20
Rot. Bonds5

About 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one

7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one (PubChem CID 8882039) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one
PubChem CID8882039
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C
InChIInChI=1S/C19H17NO5/c1-10-18(12(3)21)11(2)20-19(10)15(22)9-24-14-6-4-13-5-7-17(23)25-16(13)8-14/h4-8,20H,9H2,1-3H3
InChIKeyZNUWCFDFPWSKRK-UHFFFAOYSA-N
XLogP3.20
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one (CID 8882039) is 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one is CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C.
What is the InChIKey of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one?
The InChIKey is ZNUWCFDFPWSKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-10-18(12(3)21)11(2)20-19(10)15(22)9-24-14-6-4-13-5-7-17(23)25-16(13)8-14/h4-8,20H,9H2,1-3H3.
What are the key properties of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one?
7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one has a molecular weight of 339.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 8882039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).