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

C21H25ClO5 — CID 78237574

IUPACpropyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCCOC(=O)C(C)OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1
InChIInChI=1S/C21H25ClO5/c1-3-10-25-21(24)13(2)27-16-8-9-17-19(11-16)26-12-18(20(17)23)14-4-6-15(22)7-5-14/h4-7,12-13,16-17,19H,3,8-11H2,1-2H3
InChIKeyQLMJYVUUMWQOPR-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.18
Rot. Bonds6

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

propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (PubChem CID 78237574) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.

Molecular Properties

Compound Namepropyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
PubChem CID78237574
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Namepropyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCCOC(=O)C(C)OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1
InChIInChI=1S/C21H25ClO5/c1-3-10-25-21(24)13(2)27-16-8-9-17-19(11-16)26-12-18(20(17)23)14-4-6-15(22)7-5-14/h4-7,12-13,16-17,19H,3,8-11H2,1-2H3
InChIKeyQLMJYVUUMWQOPR-UHFFFAOYSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The IUPAC name of propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (CID 78237574) is propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.
What is the SMILES notation for propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The canonical SMILES for propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is CCCOC(=O)C(C)OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1.
What is the InChIKey of propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The InChIKey is QLMJYVUUMWQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-3-10-25-21(24)13(2)27-16-8-9-17-19(11-16)26-12-18(20(17)23)14-4-6-15(22)7-5-14/h4-7,12-13,16-17,19H,3,8-11H2,1-2H3.
What are the key properties of propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate has a molecular weight of 392.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is sourced from PubChem (CID 78237574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).