2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one

C23H23NO3 — CID 58424544

IUPAC2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC(C2CC(C)OC(C)C2)O3)c1
InChIInChI=1S/C23H23NO3/c1-14-9-18(10-15(2)26-14)23-13-21(25)20-12-17(7-8-22(20)27-23)16-5-4-6-19(11-16)24-3/h4-8,11-12,14-15,18,23H,9-10,13H2,1-2H3
InChIKeyGTKKAXHIYCDNBY-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.44
Rot. Bonds2

About 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one

2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one (PubChem CID 58424544) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one
PubChem CID58424544
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC(C2CC(C)OC(C)C2)O3)c1
InChIInChI=1S/C23H23NO3/c1-14-9-18(10-15(2)26-14)23-13-21(25)20-12-17(7-8-22(20)27-23)16-5-4-6-19(11-16)24-3/h4-8,11-12,14-15,18,23H,9-10,13H2,1-2H3
InChIKeyGTKKAXHIYCDNBY-UHFFFAOYSA-N
XLogP5.44
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one (CID 58424544) is 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC(C2CC(C)OC(C)C2)O3)c1.
What is the InChIKey of 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one?
The InChIKey is GTKKAXHIYCDNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14-9-18(10-15(2)26-14)23-13-21(25)20-12-17(7-8-22(20)27-23)16-5-4-6-19(11-16)24-3/h4-8,11-12,14-15,18,23H,9-10,13H2,1-2H3.
What are the key properties of 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one?
2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one has a molecular weight of 361.44 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 58424544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).