3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid

C21H25ClO4 — CID 22261786

IUPAC3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid
SMILESCC(C)(C)COc1cccc(CC(C(=O)O)C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H25ClO4/c1-21(2,3)13-26-17-9-4-6-14(10-17)11-18(20(24)25)19(23)15-7-5-8-16(22)12-15/h4-10,12,18-19,23H,11,13H2,1-3H3,(H,24,25)
InChIKeyXQBIURMPRRHNLJ-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.74
Rot. Bonds7

About 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid

3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid (PubChem CID 22261786) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid
PubChem CID22261786
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid
SMILESCC(C)(C)COc1cccc(CC(C(=O)O)C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H25ClO4/c1-21(2,3)13-26-17-9-4-6-14(10-17)11-18(20(24)25)19(23)15-7-5-8-16(22)12-15/h4-10,12,18-19,23H,11,13H2,1-3H3,(H,24,25)
InChIKeyXQBIURMPRRHNLJ-UHFFFAOYSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide
CID 22261719
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22262089
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
CID 67671579
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
[2-(3-chlorophenyl)-1-phenylethyl] carbamate
CID 156884464
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid (CID 22261786) is 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid is CC(C)(C)COc1cccc(CC(C(=O)O)C(O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid?
The InChIKey is XQBIURMPRRHNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-21(2,3)13-26-17-9-4-6-14(10-17)11-18(20(24)25)19(23)15-7-5-8-16(22)12-15/h4-10,12,18-19,23H,11,13H2,1-3H3,(H,24,25).
What are the key properties of 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid?
3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid has a molecular weight of 376.88 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 22261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).