3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid

C14H19ClO4 — CID 117462479

IUPAC3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCCOc1cc(OC)c(Cl)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H19ClO4/c1-5-19-11-7-12(18-4)10(15)6-9(11)14(2,3)8-13(16)17/h6-7H,5,8H2,1-4H3,(H,16,17)
InChIKeyBOOUTMVGMZEYRI-UHFFFAOYSA-N
MW286.75 g/mol
LogP3.50
Rot. Bonds6

About 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid

3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 117462479) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
PubChem CID117462479
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCCOc1cc(OC)c(Cl)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H19ClO4/c1-5-19-11-7-12(18-4)10(15)6-9(11)14(2,3)8-13(16)17/h6-7H,5,8H2,1-4H3,(H,16,17)
InChIKeyBOOUTMVGMZEYRI-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
CID 82087443
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117453988
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117424461
5-chloro-2-ethoxy-4-methoxybenzenesulfonamide
CID 23285648
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
2-(2,5-dichloro-4-methoxyphenyl)propan-2-ol
CID 84698274

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid (CID 117462479) is 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid is CCOc1cc(OC)c(Cl)cc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is BOOUTMVGMZEYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-5-19-11-7-12(18-4)10(15)6-9(11)14(2,3)8-13(16)17/h6-7H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid?
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 286.75 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117462479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).