6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one

C20H25NO4 — CID 53304518

IUPAC6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one
SMILESCC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN1CCCCC1C
InChIInChI=1S/C20H25NO4/c1-13-10-20(23)25-19-12-18(17(15(3)22)11-16(13)19)24-9-8-21-7-5-4-6-14(21)2/h10-12,14H,4-9H2,1-3H3
InChIKeyCMVNWQPKLMMSEY-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.56
Rot. Bonds5

About 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one

6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one (PubChem CID 53304518) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one.

Molecular Properties

Compound Name6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one
PubChem CID53304518
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one
SMILESCC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN1CCCCC1C
InChIInChI=1S/C20H25NO4/c1-13-10-20(23)25-19-12-18(17(15(3)22)11-16(13)19)24-9-8-21-7-5-4-6-14(21)2/h10-12,14H,4-9H2,1-3H3
InChIKeyCMVNWQPKLMMSEY-UHFFFAOYSA-N
XLogP3.56
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one?
The IUPAC name of 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one (CID 53304518) is 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one.
What is the SMILES notation for 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one?
The canonical SMILES for 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one is CC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN1CCCCC1C.
What is the InChIKey of 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one?
The InChIKey is CMVNWQPKLMMSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13-10-20(23)25-19-12-18(17(15(3)22)11-16(13)19)24-9-8-21-7-5-4-6-14(21)2/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one?
6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one has a molecular weight of 343.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-methyl-7-[2-(2-methylpiperidin-1-yl)ethoxy]chromen-2-one is sourced from PubChem (CID 53304518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).