3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C25H28O4 — CID 78240651

IUPAC3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1cccc(OC2=COC3CC(OCCCc4ccccc4)CCC3C2=O)c1
InChIInChI=1S/C25H28O4/c1-18-7-5-11-21(15-18)29-24-17-28-23-16-20(12-13-22(23)25(24)26)27-14-6-10-19-8-3-2-4-9-19/h2-5,7-9,11,15,17,20,22-23H,6,10,12-14,16H2,1H3
InChIKeyDYYITYIPRQOUHN-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.00
Rot. Bonds7

About 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78240651) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78240651
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1cccc(OC2=COC3CC(OCCCc4ccccc4)CCC3C2=O)c1
InChIInChI=1S/C25H28O4/c1-18-7-5-11-21(15-18)29-24-17-28-23-16-20(12-13-22(23)25(24)26)27-14-6-10-19-8-3-2-4-9-19/h2-5,7-9,11,15,17,20,22-23H,6,10,12-14,16H2,1H3
InChIKeyDYYITYIPRQOUHN-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.00
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 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78240651) is 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is Cc1cccc(OC2=COC3CC(OCCCc4ccccc4)CCC3C2=O)c1.
What is the InChIKey of 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is DYYITYIPRQOUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-18-7-5-11-21(15-18)29-24-17-28-23-16-20(12-13-22(23)25(24)26)27-14-6-10-19-8-3-2-4-9-19/h2-5,7-9,11,15,17,20,22-23H,6,10,12-14,16H2,1H3.
What are the key properties of 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 392.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)-7-(3-phenylpropoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78240651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).