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

C20H23ClO5 — CID 78221999

IUPACpropan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCC(C)OC(=O)COC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1
InChIInChI=1S/C20H23ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-6,10,12,15-16,18H,7-9,11H2,1-2H3
InChIKeyVQKUMXXPQSCOKL-UHFFFAOYSA-N
MW378.85 g/mol
LogP3.79
Rot. Bonds5

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

propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78221999) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78221999
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Namepropan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCC(C)OC(=O)COC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1
InChIInChI=1S/C20H23ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-6,10,12,15-16,18H,7-9,11H2,1-2H3
InChIKeyVQKUMXXPQSCOKL-UHFFFAOYSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78221999) is propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is CC(C)OC(=O)COC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1.
What is the InChIKey of propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is VQKUMXXPQSCOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-6,10,12,15-16,18H,7-9,11H2,1-2H3.
What are the key properties of propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 378.85 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78221999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).