6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one

C25H31NO3 — CID 14982955

IUPAC6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one
SMILESCN(C)CCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIInChI=1S/C25H31NO3/c1-26(2)16-10-5-3-4-6-11-17-28-21-14-15-24-22(18-21)23(27)19-25(29-24)20-12-8-7-9-13-20/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3
InChIKeyKBVFWKXRUWFQFO-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.74
Rot. Bonds11

About 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one

6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one (PubChem CID 14982955) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one
PubChem CID14982955
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one
SMILESCN(C)CCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIInChI=1S/C25H31NO3/c1-26(2)16-10-5-3-4-6-11-17-28-21-14-15-24-22(18-21)23(27)19-25(29-24)20-12-8-7-9-13-20/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3
InChIKeyKBVFWKXRUWFQFO-UHFFFAOYSA-N
XLogP5.74
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.74
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-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one (CID 14982955) is 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one is CN(C)CCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1.
What is the InChIKey of 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one?
The InChIKey is KBVFWKXRUWFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-26(2)16-10-5-3-4-6-11-17-28-21-14-15-24-22(18-21)23(27)19-25(29-24)20-12-8-7-9-13-20/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3.
What are the key properties of 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one?
6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one has a molecular weight of 393.53 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(dimethylamino)octoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 14982955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).