3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one

C27H32O4S — CID 67165742

IUPAC3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one
SMILESCCCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)cc1-c1ccccc1
InChIInChI=1S/C27H32O4S/c1-4-8-25-23(21-9-6-5-7-10-21)15-26(32-25)24(30)12-11-20-13-18(2)27(19(3)14-20)31-17-22(29)16-28/h5-7,9-10,13-15,22,28-29H,4,8,11-12,16-17H2,1-3H3
InChIKeyGAQNDMKZIYVDGI-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.53
Rot. Bonds11

About 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one

3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one (PubChem CID 67165742) has the molecular formula C27H32O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one
PubChem CID67165742
Molecular FormulaC27H32O4S
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Name3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one
SMILESCCCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)cc1-c1ccccc1
InChIInChI=1S/C27H32O4S/c1-4-8-25-23(21-9-6-5-7-10-21)15-26(32-25)24(30)12-11-20-13-18(2)27(19(3)14-20)31-17-22(29)16-28/h5-7,9-10,13-15,22,28-29H,4,8,11-12,16-17H2,1-3H3
InChIKeyGAQNDMKZIYVDGI-UHFFFAOYSA-N
XLogP5.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
CID 67166056
3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
CID 143374254
methyl 4-phenyl-5-propylthiophene-2-carboxylate
CID 58438998
3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol
CID 82850178
3-[4-[(2S)-2,3-dihydroxypropoxy]-3-ethyl-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 11575852
1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one
CID 143295737
(4-phenyl-5-propylthiophen-2-yl)methanol
CID 58438968
4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide
CID 172686343
methyl 5-ethyl-4-phenylthiophene-2-carboxylate
CID 58438730
3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one
CID 59497914
1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one?
The IUPAC name of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one (CID 67165742) is 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one is CCCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)cc1-c1ccccc1.
What is the InChIKey of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one?
The InChIKey is GAQNDMKZIYVDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4S/c1-4-8-25-23(21-9-6-5-7-10-21)15-26(32-25)24(30)12-11-20-13-18(2)27(19(3)14-20)31-17-22(29)16-28/h5-7,9-10,13-15,22,28-29H,4,8,11-12,16-17H2,1-3H3.
What are the key properties of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one?
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one has a molecular weight of 452.62 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 67165742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).