6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione

C25H27ClO4S — CID 70131066

IUPAC6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(Cc2ccc(Cl)cc2)CC2CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C25H27ClO4S/c1-3-19(20-11-4-14(2)31-20)21-22(27)23(28)24(30-25(21)29)17(12-15-5-6-15)13-16-7-9-18(26)10-8-16/h4,7-11,15,17,19,24,27H,3,5-6,12-13H2,1-2H3
InChIKeyPGIVHIUUDDANHM-UHFFFAOYSA-N
MW459.01 g/mol
LogP6.17
Rot. Bonds8

About 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione

6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (PubChem CID 70131066) has the molecular formula C25H27ClO4S and a molecular weight of 459.01 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
PubChem CID70131066
Molecular FormulaC25H27ClO4S
Molecular Weight459.01 g/mol
Exact Mass458.13
IUPAC Name6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(Cc2ccc(Cl)cc2)CC2CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C25H27ClO4S/c1-3-19(20-11-4-14(2)31-20)21-22(27)23(28)24(30-25(21)29)17(12-15-5-6-15)13-16-7-9-18(26)10-8-16/h4,7-11,15,17,19,24,27H,3,5-6,12-13H2,1-2H3
InChIKeyPGIVHIUUDDANHM-UHFFFAOYSA-N
XLogP6.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione
CID 70131482
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione
CID 70130805
6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione
CID 70121398
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one
CID 54729588
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 57105863
6-[1-(4-chlorophenyl)butan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
CID 142653651
[2-(4-chlorophenyl)-1-(5-methylthiophen-2-yl)ethyl]hydrazine
CID 105197622
6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
CID 142653691
3-(4-chlorophenyl)-2-cyclopropylpropan-1-ol
CID 104819568
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid
CID 83983234

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The IUPAC name of 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (CID 70131066) is 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.
What is the SMILES notation for 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The canonical SMILES for 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(C(Cc2ccc(Cl)cc2)CC2CC2)OC1=O)c1ccc(C)s1.
What is the InChIKey of 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The InChIKey is PGIVHIUUDDANHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO4S/c1-3-19(20-11-4-14(2)31-20)21-22(27)23(28)24(30-25(21)29)17(12-15-5-6-15)13-16-7-9-18(26)10-8-16/h4,7-11,15,17,19,24,27H,3,5-6,12-13H2,1-2H3.
What are the key properties of 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione has a molecular weight of 459.01 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione is sourced from PubChem (CID 70131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).