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

C20H19NO5 — CID 2445409

IUPAC7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C
InChIInChI=1S/C20H19NO5/c1-10-7-18(24)26-17-8-14(5-6-15(10)17)25-9-16(23)20-11(2)19(13(4)22)12(3)21-20/h5-8,21H,9H2,1-4H3
InChIKeyXMDHHRXLHQFPTL-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.51
Rot. Bonds5

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

7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 2445409) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID2445409
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C
InChIInChI=1S/C20H19NO5/c1-10-7-18(24)26-17-8-14(5-6-15(10)17)25-9-16(23)20-11(2)19(13(4)22)12(3)21-20/h5-8,21H,9H2,1-4H3
InChIKeyXMDHHRXLHQFPTL-UHFFFAOYSA-N
XLogP3.51
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.51
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]-4-methylchromen-2-one?
The IUPAC name of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one (CID 2445409) is 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one is CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C.
What is the InChIKey of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is XMDHHRXLHQFPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-10-7-18(24)26-17-8-14(5-6-15(10)17)25-9-16(23)20-11(2)19(13(4)22)12(3)21-20/h5-8,21H,9H2,1-4H3.
What are the key properties of 7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 353.37 g/mol, XLogP of 3.51, 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]-4-methylchromen-2-one is sourced from PubChem (CID 2445409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).