6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one

C21H21NO4 — CID 11501206

IUPAC6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one
SMILESCc1cc(=O)oc2cc(OCCCN(C)C)c3c4ccccc4oc3c12
InChIInChI=1S/C21H21NO4/c1-13-11-18(23)25-17-12-16(24-10-6-9-22(2)3)20-14-7-4-5-8-15(14)26-21(20)19(13)17/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyAVEURCNPMXFXGN-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.33
Rot. Bonds5

About 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one

6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one (PubChem CID 11501206) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one.

Molecular Properties

Compound Name6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one
PubChem CID11501206
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one
SMILESCc1cc(=O)oc2cc(OCCCN(C)C)c3c4ccccc4oc3c12
InChIInChI=1S/C21H21NO4/c1-13-11-18(23)25-17-12-16(24-10-6-9-22(2)3)20-14-7-4-5-8-15(14)26-21(20)19(13)17/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyAVEURCNPMXFXGN-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 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one?
The IUPAC name of 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one (CID 11501206) is 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one.
What is the SMILES notation for 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one?
The canonical SMILES for 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one is Cc1cc(=O)oc2cc(OCCCN(C)C)c3c4ccccc4oc3c12.
What is the InChIKey of 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one?
The InChIKey is AVEURCNPMXFXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-11-18(23)25-17-12-16(24-10-6-9-22(2)3)20-14-7-4-5-8-15(14)26-21(20)19(13)17/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one?
6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-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 6-[3-(dimethylamino)propoxy]-1-methyl-[1]benzofuro[2,3-f]chromen-3-one is sourced from PubChem (CID 11501206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).