2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid

C21H22Cl2O6 — CID 59712447

IUPAC2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(OC[C@@H](O)COc3ccc(Cl)cc3Cl)c2)CCCO1
InChIInChI=1S/C21H22Cl2O6/c22-15-5-6-19(18(23)10-15)28-13-16(24)12-27-17-4-1-3-14(9-17)11-21(20(25)26)7-2-8-29-21/h1,3-6,9-10,16,24H,2,7-8,11-13H2,(H,25,26)/t16-,21?/m1/s1
InChIKeyBXHPLZYMJKLLLN-UJONTBEJSA-N
MW441.31 g/mol
LogP3.99
Rot. Bonds9

About 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712447) has the molecular formula C21H22Cl2O6 and a molecular weight of 441.31 g/mol. Its IUPAC name is 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID59712447
Molecular FormulaC21H22Cl2O6
Molecular Weight441.31 g/mol
Exact Mass440.08
IUPAC Name2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(OC[C@@H](O)COc3ccc(Cl)cc3Cl)c2)CCCO1
InChIInChI=1S/C21H22Cl2O6/c22-15-5-6-19(18(23)10-15)28-13-16(24)12-27-17-4-1-3-14(9-17)11-21(20(25)26)7-2-8-29-21/h1,3-6,9-10,16,24H,2,7-8,11-13H2,(H,25,26)/t16-,21?/m1/s1
InChIKeyBXHPLZYMJKLLLN-UJONTBEJSA-N
XLogP3.99
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712366
2-[[3-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712525
2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69285910
2-[[3-[(2S)-2-hydroxy-3-(4-methyl-2-oxo-1,3-benzoxazol-3-yl)propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712311
2-[[3-[(2R)-2-hydroxy-3-(4-methyl-2-oxo-1,3-benzoxazol-3-yl)propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69286665
2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69286577
2-benzyloxolane-2-carboxylic acid
CID 18467992
2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59219072
sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 23673888
1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol
CID 158398090
cyclohexyl-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 7376022
1-[benzyl(ethyl)amino]-3-(2,4-dichlorophenoxy)propan-2-ol
CID 4618279

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid (CID 59712447) is 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid is O=C(O)C1(Cc2cccc(OC[C@@H](O)COc3ccc(Cl)cc3Cl)c2)CCCO1.
What is the InChIKey of 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is BXHPLZYMJKLLLN-UJONTBEJSA-N. The full InChI is InChI=1S/C21H22Cl2O6/c22-15-5-6-19(18(23)10-15)28-13-16(24)12-27-17-4-1-3-14(9-17)11-21(20(25)26)7-2-8-29-21/h1,3-6,9-10,16,24H,2,7-8,11-13H2,(H,25,26)/t16-,21?/m1/s1.
What are the key properties of 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 441.31 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).