3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one

C24H29NO3 — CID 67867578

IUPAC3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one
SMILESCCCCCCC(Oc1c(-c2ccccc2)oc2ccccc2c1=O)N(C)C
InChIInChI=1S/C24H29NO3/c1-4-5-6-10-17-21(25(2)3)28-24-22(26)19-15-11-12-16-20(19)27-23(24)18-13-8-7-9-14-18/h7-9,11-16,21H,4-6,10,17H2,1-3H3
InChIKeyAVILCJQJCXGWMZ-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.70
Rot. Bonds9

About 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one

3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one (PubChem CID 67867578) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one
PubChem CID67867578
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one
SMILESCCCCCCC(Oc1c(-c2ccccc2)oc2ccccc2c1=O)N(C)C
InChIInChI=1S/C24H29NO3/c1-4-5-6-10-17-21(25(2)3)28-24-22(26)19-15-11-12-16-20(19)27-23(24)18-13-8-7-9-14-18/h7-9,11-16,21H,4-6,10,17H2,1-3H3
InChIKeyAVILCJQJCXGWMZ-UHFFFAOYSA-N
XLogP5.70
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one?
The IUPAC name of 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one (CID 67867578) is 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one?
The canonical SMILES for 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one is CCCCCCC(Oc1c(-c2ccccc2)oc2ccccc2c1=O)N(C)C.
What is the InChIKey of 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one?
The InChIKey is AVILCJQJCXGWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-4-5-6-10-17-21(25(2)3)28-24-22(26)19-15-11-12-16-20(19)27-23(24)18-13-8-7-9-14-18/h7-9,11-16,21H,4-6,10,17H2,1-3H3.
What are the key properties of 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one?
3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one has a molecular weight of 379.50 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 67867578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).