1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one

C21H18Cl2O3S — CID 160867262

IUPAC1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
SMILESCC(=O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccsc3)c2)c(Cl)c1
InChIInChI=1S/C21H18Cl2O3S/c1-13(24)11-26-17-9-19(22)18(20(23)10-17)8-14-2-3-21(25)16(6-14)7-15-4-5-27-12-15/h2-6,9-10,12,25H,7-8,11H2,1H3
InChIKeySLGYDPOBMGDWBS-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.91
Rot. Bonds7

About 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one

1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one (PubChem CID 160867262) has the molecular formula C21H18Cl2O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
PubChem CID160867262
Molecular FormulaC21H18Cl2O3S
Molecular Weight421.35 g/mol
Exact Mass420.04
IUPAC Name1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
SMILESCC(=O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccsc3)c2)c(Cl)c1
InChIInChI=1S/C21H18Cl2O3S/c1-13(24)11-26-17-9-19(22)18(20(23)10-17)8-14-2-3-21(25)16(6-14)7-15-4-5-27-12-15/h2-6,9-10,12,25H,7-8,11H2,1H3
InChIKeySLGYDPOBMGDWBS-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
CID 155686165
methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
CID 155686315
2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686149
1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
CID 158496199
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenol
CID 68531408
methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one?
The IUPAC name of 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one (CID 160867262) is 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one?
The canonical SMILES for 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one is CC(=O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccsc3)c2)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one?
The InChIKey is SLGYDPOBMGDWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O3S/c1-13(24)11-26-17-9-19(22)18(20(23)10-17)8-14-2-3-21(25)16(6-14)7-15-4-5-27-12-15/h2-6,9-10,12,25H,7-8,11H2,1H3.
What are the key properties of 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one?
1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one has a molecular weight of 421.35 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one is sourced from PubChem (CID 160867262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).