2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid

C23H30O6 — CID 134324395

IUPAC2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(CCC(O)c2cccc(OC(C(=O)O)C(C)(C)C)c2)cc1OC
InChIInChI=1S/C23H30O6/c1-23(2,3)21(22(25)26)29-17-8-6-7-16(14-17)18(24)11-9-15-10-12-19(27-4)20(13-15)28-5/h6-8,10,12-14,18,21,24H,9,11H2,1-5H3,(H,25,26)
InChIKeyLFYJCVLZGGKMEA-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.25
Rot. Bonds9

About 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid

2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 134324395) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID134324395
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(CCC(O)c2cccc(OC(C(=O)O)C(C)(C)C)c2)cc1OC
InChIInChI=1S/C23H30O6/c1-23(2,3)21(22(25)26)29-17-8-6-7-16(14-17)18(24)11-9-15-10-12-19(27-4)20(13-15)28-5/h6-8,10,12-14,18,21,24H,9,11H2,1-5H3,(H,25,26)
InChIKeyLFYJCVLZGGKMEA-UHFFFAOYSA-N
XLogP4.25
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
CID 58679729
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
3-(3-methoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)propan-1-ol
CID 82185677
[1-hydroxy-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-yl]carbamic acid
CID 69108132
1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate
CID 174502018
1-(3-iodophenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 115803162
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
3-(3-ethoxy-4-methoxyphenyl)-1-(4-methylphenyl)propan-1-ol
CID 82185656
(1R)-4-(3,4-dimethoxyphenyl)-1-phenylbutan-1-amine
CID 174421417

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid (CID 134324395) is 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid is COc1ccc(CCC(O)c2cccc(OC(C(=O)O)C(C)(C)C)c2)cc1OC.
What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is LFYJCVLZGGKMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-23(2,3)21(22(25)26)29-17-8-6-7-16(14-17)18(24)11-9-15-10-12-19(27-4)20(13-15)28-5/h6-8,10,12-14,18,21,24H,9,11H2,1-5H3,(H,25,26).
What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid?
2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 402.49 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 134324395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).