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

C21H27ClO4 — CID 78237827

IUPAC7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCCOC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C21H27ClO4/c1-4-5-8-24-15-6-7-17-18(11-15)25-12-19(21(17)23)26-16-9-13(2)20(22)14(3)10-16/h9-10,12,15,17-18H,4-8,11H2,1-3H3
InChIKeyRPRXVXQQYOCLAY-UHFFFAOYSA-N
MW378.90 g/mol
LogP5.13
Rot. Bonds6

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

7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78237827) has the molecular formula C21H27ClO4 and a molecular weight of 378.90 g/mol. Its IUPAC name is 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78237827
Molecular FormulaC21H27ClO4
Molecular Weight378.90 g/mol
Exact Mass378.16
IUPAC Name7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCCOC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C21H27ClO4/c1-4-5-8-24-15-6-7-17-18(11-15)25-12-19(21(17)23)26-16-9-13(2)20(22)14(3)10-16/h9-10,12,15,17-18H,4-8,11H2,1-3H3
InChIKeyRPRXVXQQYOCLAY-UHFFFAOYSA-N
XLogP5.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 55.13
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 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78237827) is 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCCCOC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1.
What is the InChIKey of 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is RPRXVXQQYOCLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO4/c1-4-5-8-24-15-6-7-17-18(11-15)25-12-19(21(17)23)26-16-9-13(2)20(22)14(3)10-16/h9-10,12,15,17-18H,4-8,11H2,1-3H3.
What are the key properties of 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 378.90 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78237827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).