3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C25H28O4 — CID 78222572

IUPAC3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1ccc(C)c(OC2=COC3CC(OCc4ccccc4C)CCC3C2=O)c1
InChIInChI=1S/C25H28O4/c1-16-8-9-18(3)22(12-16)29-24-15-28-23-13-20(10-11-21(23)25(24)26)27-14-19-7-5-4-6-17(19)2/h4-9,12,15,20-21,23H,10-11,13-14H2,1-3H3
InChIKeyYKSKJBMBXDNCQT-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.19
Rot. Bonds5

About 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78222572) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78222572
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1ccc(C)c(OC2=COC3CC(OCc4ccccc4C)CCC3C2=O)c1
InChIInChI=1S/C25H28O4/c1-16-8-9-18(3)22(12-16)29-24-15-28-23-13-20(10-11-21(23)25(24)26)27-14-19-7-5-4-6-17(19)2/h4-9,12,15,20-21,23H,10-11,13-14H2,1-3H3
InChIKeyYKSKJBMBXDNCQT-UHFFFAOYSA-N
XLogP5.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222278
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate
CID 78222253
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate
CID 78237792
2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78237790
7-[(2-methylphenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209722
7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237705
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78255542
7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222077
3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78203726
3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237821
7-methoxy-3-(4-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205576

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78222572) is 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is Cc1ccc(C)c(OC2=COC3CC(OCc4ccccc4C)CCC3C2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is YKSKJBMBXDNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-16-8-9-18(3)22(12-16)29-24-15-28-23-13-20(10-11-21(23)25(24)26)27-14-19-7-5-4-6-17(19)2/h4-9,12,15,20-21,23H,10-11,13-14H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 392.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78222572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).