3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid

C12H15ClO3 — CID 82293511

IUPAC3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1c(C)cc(Cl)cc1C(C)CC(=O)O
InChIInChI=1S/C12H15ClO3/c1-7(5-11(14)15)10-6-9(13)4-8(2)12(10)16-3/h4,6-7H,5H2,1-3H3,(H,14,15)
InChIKeyMMEDPSQGQRSSLS-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.24
Rot. Bonds4

About 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid

3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid (PubChem CID 82293511) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
PubChem CID82293511
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1c(C)cc(Cl)cc1C(C)CC(=O)O
InChIInChI=1S/C12H15ClO3/c1-7(5-11(14)15)10-6-9(13)4-8(2)12(10)16-3/h4,6-7H,5H2,1-3H3,(H,14,15)
InChIKeyMMEDPSQGQRSSLS-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-methoxy-3-methylphenyl)hexanoic acid
CID 112512992
3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid
CID 84802667
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091
5-chloro-2-methoxy-3-methyl-N-propan-2-ylbenzamide
CID 110762952
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
2-amino-2-(5-chloro-2-methoxy-3-methylphenyl)acetohydrazide
CID 116848462
amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
CID 116939486
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
2-(5-chloro-2-ethoxy-3-methylphenyl)propanoic acid
CID 83899428
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid (CID 82293511) is 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid is COc1c(C)cc(Cl)cc1C(C)CC(=O)O.
What is the InChIKey of 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid?
The InChIKey is MMEDPSQGQRSSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-7(5-11(14)15)10-6-9(13)4-8(2)12(10)16-3/h4,6-7H,5H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid?
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 82293511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).