3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one

C16H20BrNO3 — CID 20665905

IUPAC3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one
SMILESCCN(CC)CCCOc1ccc2cc(Br)c(=O)oc2c1
InChIInChI=1S/C16H20BrNO3/c1-3-18(4-2)8-5-9-20-13-7-6-12-10-14(17)16(19)21-15(12)11-13/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyQXNVNKCHVQGWTO-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.67
Rot. Bonds7

About 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one

3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one (PubChem CID 20665905) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one.

Molecular Properties

Compound Name3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one
PubChem CID20665905
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one
SMILESCCN(CC)CCCOc1ccc2cc(Br)c(=O)oc2c1
InChIInChI=1S/C16H20BrNO3/c1-3-18(4-2)8-5-9-20-13-7-6-12-10-14(17)16(19)21-15(12)11-13/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyQXNVNKCHVQGWTO-UHFFFAOYSA-N
XLogP3.67
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one?
The IUPAC name of 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one (CID 20665905) is 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one.
What is the SMILES notation for 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one?
The canonical SMILES for 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one is CCN(CC)CCCOc1ccc2cc(Br)c(=O)oc2c1.
What is the InChIKey of 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one?
The InChIKey is QXNVNKCHVQGWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-18(4-2)8-5-9-20-13-7-6-12-10-14(17)16(19)21-15(12)11-13/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one?
3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one has a molecular weight of 354.24 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one is sourced from PubChem (CID 20665905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).