3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid

C11H13ClO4 — CID 84802661

IUPAC3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)cc(O)c1Cl
InChIInChI=1S/C11H13ClO4/c1-6(11(14)15)3-7-4-8(13)10(12)9(5-7)16-2/h4-6,13H,3H2,1-2H3,(H,14,15)
InChIKeyCMWIBTUQUBLHGO-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.32
Rot. Bonds4

About 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid

3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 84802661) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid
PubChem CID84802661
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)cc(O)c1Cl
InChIInChI=1S/C11H13ClO4/c1-6(11(14)15)3-7-4-8(13)10(12)9(5-7)16-2/h4-6,13H,3H2,1-2H3,(H,14,15)
InChIKeyCMWIBTUQUBLHGO-UHFFFAOYSA-N
XLogP2.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430043
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 117416056
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
2-chloro-5-[[hydroxy(methyl)amino]methyl]-3-methoxyphenol
CID 84785748
2-chloro-3-methoxy-5-(methylaminomethyl)phenol
CID 84776504
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
1-(4-chloro-3-fluoro-5-methoxyphenyl)propan-2-ol
CID 117311648

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid (CID 84802661) is 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid is COc1cc(CC(C)C(=O)O)cc(O)c1Cl.
What is the InChIKey of 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is CMWIBTUQUBLHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(11(14)15)3-7-4-8(13)10(12)9(5-7)16-2/h4-6,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid?
3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84802661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).