2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C18H18Cl2O4 — CID 169318833

IUPAC2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILES[2H]c1cc(O)c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1Cc1c(Cl)cc(OCC(=O)O)cc1Cl
InChIInChI=1S/C18H18Cl2O4/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)24-9-18(22)23/h3-5,7-8,10,21H,6,9H2,1-2H3,(H,22,23)/i1D3,2D3,3D,5D,10D
InChIKeyDRXFTZNITLYKQA-SFXLROAJSA-N
MW378.30 g/mol
LogP4.88
Rot. Bonds8

About 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 169318833) has the molecular formula C18H18Cl2O4 and a molecular weight of 378.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID169318833
Molecular FormulaC18H18Cl2O4
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILES[2H]c1cc(O)c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1Cc1c(Cl)cc(OCC(=O)O)cc1Cl
InChIInChI=1S/C18H18Cl2O4/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)24-9-18(22)23/h3-5,7-8,10,21H,6,9H2,1-2H3,(H,22,23)/i1D3,2D3,3D,5D,10D
InChIKeyDRXFTZNITLYKQA-SFXLROAJSA-N
XLogP4.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 156624344
2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
CID 155686165
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-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686149
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 169318833) is 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is [2H]c1cc(O)c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1Cc1c(Cl)cc(OCC(=O)O)cc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is DRXFTZNITLYKQA-SFXLROAJSA-N. The full InChI is InChI=1S/C18H18Cl2O4/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)24-9-18(22)23/h3-5,7-8,10,21H,6,9H2,1-2H3,(H,22,23)/i1D3,2D3,3D,5D,10D.
What are the key properties of 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 378.30 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 169318833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).