3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid

C20H24O5 — CID 122686396

IUPAC3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(CCc2cc(CC(C)C(=O)O)cc(OC)c2O)c1
InChIInChI=1S/C20H24O5/c1-13(20(22)23)9-15-10-16(19(21)18(12-15)25-3)8-7-14-5-4-6-17(11-14)24-2/h4-6,10-13,21H,7-9H2,1-3H3,(H,22,23)
InChIKeyQLXCVLFHFKOVQQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid

3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid (PubChem CID 122686396) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid
PubChem CID122686396
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(CCc2cc(CC(C)C(=O)O)cc(OC)c2O)c1
InChIInChI=1S/C20H24O5/c1-13(20(22)23)9-15-10-16(19(21)18(12-15)25-3)8-7-14-5-4-6-17(11-14)24-2/h4-6,10-13,21H,7-9H2,1-3H3,(H,22,23)
InChIKeyQLXCVLFHFKOVQQ-UHFFFAOYSA-N
XLogP3.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2,4-triol
CID 175822516
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
CID 67530586
CID 67530586
3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid (CID 122686396) is 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid is COc1cccc(CCc2cc(CC(C)C(=O)O)cc(OC)c2O)c1.
What is the InChIKey of 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid?
The InChIKey is QLXCVLFHFKOVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(20(22)23)9-15-10-16(19(21)18(12-15)25-3)8-7-14-5-4-6-17(11-14)24-2/h4-6,10-13,21H,7-9H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid?
3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 344.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 122686396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).