methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

C18H19ClO5 — CID 78205121

IUPACmethyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCOC(=O)COC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1
InChIInChI=1S/C18H19ClO5/c1-22-17(20)10-23-13-6-7-14-16(8-13)24-9-15(18(14)21)11-2-4-12(19)5-3-11/h2-5,9,13-14,16H,6-8,10H2,1H3
InChIKeyFYMUDBHWNPYOAW-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78205121) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78205121
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCOC(=O)COC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1
InChIInChI=1S/C18H19ClO5/c1-22-17(20)10-23-13-6-7-14-16(8-13)24-9-15(18(14)21)11-2-4-12(19)5-3-11/h2-5,9,13-14,16H,6-8,10H2,1H3
InChIKeyFYMUDBHWNPYOAW-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78205121) is methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is COC(=O)COC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1.
What is the InChIKey of methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is FYMUDBHWNPYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-22-17(20)10-23-13-6-7-14-16(8-13)24-9-15(18(14)21)11-2-4-12(19)5-3-11/h2-5,9,13-14,16H,6-8,10H2,1H3.
What are the key properties of methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 350.80 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78205121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).