6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one

C21H23NO3 — CID 14982951

IUPAC6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one
SMILESCN(C)CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIInChI=1S/C21H23NO3/c1-22(2)12-6-7-13-24-17-10-11-20-18(14-17)19(23)15-21(25-20)16-8-4-3-5-9-16/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3
InChIKeyRNSJXWMAYUTWOI-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.18
Rot. Bonds7

About 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one

6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one (PubChem CID 14982951) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one
PubChem CID14982951
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one
SMILESCN(C)CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIInChI=1S/C21H23NO3/c1-22(2)12-6-7-13-24-17-10-11-20-18(14-17)19(23)15-21(25-20)16-8-4-3-5-9-16/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3
InChIKeyRNSJXWMAYUTWOI-UHFFFAOYSA-N
XLogP4.18
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.18
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-(dimethylamino)butoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one (CID 14982951) is 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one is CN(C)CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1.
What is the InChIKey of 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one?
The InChIKey is RNSJXWMAYUTWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)12-6-7-13-24-17-10-11-20-18(14-17)19(23)15-21(25-20)16-8-4-3-5-9-16/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3.
What are the key properties of 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one?
6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one has a molecular weight of 337.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)butoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 14982951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).