11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one

C21H21NO4 — CID 10043528

IUPAC11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one
SMILESCc1cc(=O)oc2c(OCCCN(C)C)c3oc4ccccc4c3cc12
InChIInChI=1S/C21H21NO4/c1-13-11-18(23)26-19-15(13)12-16-14-7-4-5-8-17(14)25-20(16)21(19)24-10-6-9-22(2)3/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyTVTHZBRRXCYBQF-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.33
Rot. Bonds5

About 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one

11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one (PubChem CID 10043528) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one.

Molecular Properties

Compound Name11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one
PubChem CID10043528
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one
SMILESCc1cc(=O)oc2c(OCCCN(C)C)c3oc4ccccc4c3cc12
InChIInChI=1S/C21H21NO4/c1-13-11-18(23)26-19-15(13)12-16-14-7-4-5-8-17(14)25-20(16)21(19)24-10-6-9-22(2)3/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyTVTHZBRRXCYBQF-UHFFFAOYSA-N
XLogP4.33
TPSA55.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one?
The IUPAC name of 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one (CID 10043528) is 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one.
What is the SMILES notation for 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one?
The canonical SMILES for 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one is Cc1cc(=O)oc2c(OCCCN(C)C)c3oc4ccccc4c3cc12.
What is the InChIKey of 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one?
The InChIKey is TVTHZBRRXCYBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-11-18(23)26-19-15(13)12-16-14-7-4-5-8-17(14)25-20(16)21(19)24-10-6-9-22(2)3/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one?
11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one has a molecular weight of 351.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one is sourced from PubChem (CID 10043528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).