6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one

C23H25ClO3S — CID 142653651

IUPAC6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
SMILESCCc1c(C(CC)Cc2ccc(Cl)cc2)oc(=O)c(Cc2ccc(C)s2)c1O
InChIInChI=1S/C23H25ClO3S/c1-4-16(12-15-7-9-17(24)10-8-15)22-19(5-2)21(25)20(23(26)27-22)13-18-11-6-14(3)28-18/h6-11,16,25H,4-5,12-13H2,1-3H3
InChIKeyQUIQLFMVJOPABW-UHFFFAOYSA-N
MW416.97 g/mol
LogP6.26
Rot. Bonds7

About 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one

6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one (PubChem CID 142653651) has the molecular formula C23H25ClO3S and a molecular weight of 416.97 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
PubChem CID142653651
Molecular FormulaC23H25ClO3S
Molecular Weight416.97 g/mol
Exact Mass416.12
IUPAC Name6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
SMILESCCc1c(C(CC)Cc2ccc(Cl)cc2)oc(=O)c(Cc2ccc(C)s2)c1O
InChIInChI=1S/C23H25ClO3S/c1-4-16(12-15-7-9-17(24)10-8-15)22-19(5-2)21(25)20(23(26)27-22)13-18-11-6-14(3)28-18/h6-11,16,25H,4-5,12-13H2,1-3H3
InChIKeyQUIQLFMVJOPABW-UHFFFAOYSA-N
XLogP6.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
The IUPAC name of 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one (CID 142653651) is 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one.
What is the SMILES notation for 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
The canonical SMILES for 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one is CCc1c(C(CC)Cc2ccc(Cl)cc2)oc(=O)c(Cc2ccc(C)s2)c1O.
What is the InChIKey of 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
The InChIKey is QUIQLFMVJOPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO3S/c1-4-16(12-15-7-9-17(24)10-8-15)22-19(5-2)21(25)20(23(26)27-22)13-18-11-6-14(3)28-18/h6-11,16,25H,4-5,12-13H2,1-3H3.
What are the key properties of 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one has a molecular weight of 416.97 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one is sourced from PubChem (CID 142653651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).