3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

C24H32O3S — CID 11852049

IUPAC3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCO
InChIInChI=1S/C24H32O3S/c1-15-12-18(13-16(2)22(15)27-11-10-25)6-7-21(26)23-19-8-9-24(4,5)14-20(19)17(3)28-23/h12-13,25H,6-11,14H2,1-5H3
InChIKeyXMGHFPNAYBGQQU-UHFFFAOYSA-N
MW400.58 g/mol
LogP5.37
Rot. Bonds7

About 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 11852049) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID11852049
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCO
InChIInChI=1S/C24H32O3S/c1-15-12-18(13-16(2)22(15)27-11-10-25)6-7-21(26)23-19-8-9-24(4,5)14-20(19)17(3)28-23/h12-13,25H,6-11,14H2,1-5H3
InChIKeyXMGHFPNAYBGQQU-UHFFFAOYSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The IUPAC name of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 11852049) is 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCO.
What is the InChIKey of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is XMGHFPNAYBGQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3S/c1-15-12-18(13-16(2)22(15)27-11-10-25)6-7-21(26)23-19-8-9-24(4,5)14-20(19)17(3)28-23/h12-13,25H,6-11,14H2,1-5H3.
What are the key properties of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 400.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 11852049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).