6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one

C17H25NO3 — CID 141195358

IUPAC6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one
SMILESCCN(CC)CCCCOc1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C17H25NO3/c1-3-18(4-2)10-5-6-11-20-14-7-8-17-15(13-14)16(19)9-12-21-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyXDTVYAZJSBUALU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds8

About 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one

6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one (PubChem CID 141195358) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one
PubChem CID141195358
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one
SMILESCCN(CC)CCCCOc1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C17H25NO3/c1-3-18(4-2)10-5-6-11-20-14-7-8-17-15(13-14)16(19)9-12-21-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyXDTVYAZJSBUALU-UHFFFAOYSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one (CID 141195358) is 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one is CCN(CC)CCCCOc1ccc2c(c1)C(=O)CCO2.
What is the InChIKey of 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one?
The InChIKey is XDTVYAZJSBUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-18(4-2)10-5-6-11-20-14-7-8-17-15(13-14)16(19)9-12-21-17/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one?
6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one has a molecular weight of 291.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141195358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).