6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one

C24H25BrO3S — CID 70092378

IUPAC6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
SMILESCCC(Cc1ccc(Br)cc1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C24H25BrO3S/c1-3-16(12-15-5-9-18(25)10-6-15)20-13-19(26)23(24(27)28-20)22(17-7-8-17)21-11-4-14(2)29-21/h4-6,9-11,13,16-17,22,26H,3,7-8,12H2,1-2H3
InChIKeyNIFDDGFFQOXWEO-UHFFFAOYSA-N
MW473.43 g/mol
LogP6.76
Rot. Bonds7

About 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one

6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one (PubChem CID 70092378) has the molecular formula C24H25BrO3S and a molecular weight of 473.43 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
PubChem CID70092378
Molecular FormulaC24H25BrO3S
Molecular Weight473.43 g/mol
Exact Mass472.07
IUPAC Name6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
SMILESCCC(Cc1ccc(Br)cc1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C24H25BrO3S/c1-3-16(12-15-5-9-18(25)10-6-15)20-13-19(26)23(24(27)28-20)22(17-7-8-17)21-11-4-14(2)29-21/h4-6,9-11,13,16-17,22,26H,3,7-8,12H2,1-2H3
InChIKeyNIFDDGFFQOXWEO-UHFFFAOYSA-N
XLogP6.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one (CID 70092378) is 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one is CCC(Cc1ccc(Br)cc1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1.
What is the InChIKey of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one?
The InChIKey is NIFDDGFFQOXWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrO3S/c1-3-16(12-15-5-9-18(25)10-6-15)20-13-19(26)23(24(27)28-20)22(17-7-8-17)21-11-4-14(2)29-21/h4-6,9-11,13,16-17,22,26H,3,7-8,12H2,1-2H3.
What are the key properties of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one?
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one has a molecular weight of 473.43 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 70092378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).