methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate

C22H27NO6 — CID 2948144

IUPACmethyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC(C)C3)c(C)c2oc1=O
InChIInChI=1S/C22H27NO6/c1-13-6-5-9-23(11-13)19(24)12-28-18-8-7-16-14(2)17(10-20(25)27-4)22(26)29-21(16)15(18)3/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyDUXHLOHOSJTXSW-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate

methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate (PubChem CID 2948144) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
PubChem CID2948144
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namemethyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC(C)C3)c(C)c2oc1=O
InChIInChI=1S/C22H27NO6/c1-13-6-5-9-23(11-13)19(24)12-28-18-8-7-16-14(2)17(10-20(25)27-4)22(26)29-21(16)15(18)3/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyDUXHLOHOSJTXSW-UHFFFAOYSA-N
XLogP2.76
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate (CID 2948144) is methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC(C)C3)c(C)c2oc1=O.
What is the InChIKey of methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
The InChIKey is DUXHLOHOSJTXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-13-6-5-9-23(11-13)19(24)12-28-18-8-7-16-14(2)17(10-20(25)27-4)22(26)29-21(16)15(18)3/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate has a molecular weight of 401.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,8-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 2948144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).