3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H31ClO4 — CID 78237837

IUPAC3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCCCCOC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C23H31ClO4/c1-4-5-6-7-10-26-17-8-9-19-20(13-17)27-14-21(23(19)25)28-18-11-15(2)22(24)16(3)12-18/h11-12,14,17,19-20H,4-10,13H2,1-3H3
InChIKeyMEOSIFNLFWMVTR-UHFFFAOYSA-N
MW406.95 g/mol
LogP5.91
Rot. Bonds8

About 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78237837) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78237837
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCCCCOC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C23H31ClO4/c1-4-5-6-7-10-26-17-8-9-19-20(13-17)27-14-21(23(19)25)28-18-11-15(2)22(24)16(3)12-18/h11-12,14,17,19-20H,4-10,13H2,1-3H3
InChIKeyMEOSIFNLFWMVTR-UHFFFAOYSA-N
XLogP5.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.91
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-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78237837) is 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCCCCCOC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1.
What is the InChIKey of 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is MEOSIFNLFWMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO4/c1-4-5-6-7-10-26-17-8-9-19-20(13-17)27-14-21(23(19)25)28-18-11-15(2)22(24)16(3)12-18/h11-12,14,17,19-20H,4-10,13H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 406.95 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78237837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).