3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one

C28H36O4 — CID 164940278

IUPAC3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc(C2COc3cc(OC(C)(C)C)ccc3C2=O)ccc1OC(C)(C)C
InChIInChI=1S/C28H36O4/c1-18(2)9-10-20-15-19(11-14-24(20)32-28(6,7)8)23-17-30-25-16-21(31-27(3,4)5)12-13-22(25)26(23)29/h9,11-16,23H,10,17H2,1-8H3
InChIKeyXQJPEURQBNJYDL-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.91
Rot. Bonds5

About 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one

3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one (PubChem CID 164940278) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one
PubChem CID164940278
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc(C2COc3cc(OC(C)(C)C)ccc3C2=O)ccc1OC(C)(C)C
InChIInChI=1S/C28H36O4/c1-18(2)9-10-20-15-19(11-14-24(20)32-28(6,7)8)23-17-30-25-16-21(31-27(3,4)5)12-13-22(25)26(23)29/h9,11-16,23H,10,17H2,1-8H3
InChIKeyXQJPEURQBNJYDL-UHFFFAOYSA-N
XLogP6.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one (CID 164940278) is 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one is CC(C)=CCc1cc(C2COc3cc(OC(C)(C)C)ccc3C2=O)ccc1OC(C)(C)C.
What is the InChIKey of 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one?
The InChIKey is XQJPEURQBNJYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-18(2)9-10-20-15-19(11-14-24(20)32-28(6,7)8)23-17-30-25-16-21(31-27(3,4)5)12-13-22(25)26(23)29/h9,11-16,23H,10,17H2,1-8H3.
What are the key properties of 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one?
3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one has a molecular weight of 436.59 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 164940278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).