3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid

C14H19ClO4 — CID 117462501

IUPAC3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(Cl)c(CC(C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C14H19ClO4/c1-8(2)19-13-6-10(5-9(3)14(16)17)11(15)7-12(13)18-4/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyTXFHINHZGGQCMK-UHFFFAOYSA-N
MW286.75 g/mol
LogP3.40
Rot. Bonds6

About 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid

3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid (PubChem CID 117462501) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
PubChem CID117462501
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(Cl)c(CC(C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C14H19ClO4/c1-8(2)19-13-6-10(5-9(3)14(16)17)11(15)7-12(13)18-4/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyTXFHINHZGGQCMK-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
CID 117395306
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)acetic acid
CID 117357480
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430045
3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430043

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid (CID 117462501) is 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid is COc1cc(Cl)c(CC(C)C(=O)O)cc1OC(C)C.
What is the InChIKey of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The InChIKey is TXFHINHZGGQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-8(2)19-13-6-10(5-9(3)14(16)17)11(15)7-12(13)18-4/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid?
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid has a molecular weight of 286.75 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117462501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).