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

C13H17ClO4 — CID 117434580

IUPAC3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1cc(Cl)c(CCC(=O)O)cc1OC(C)C
InChIInChI=1S/C13H17ClO4/c1-8(2)18-12-6-9(4-5-13(15)16)10(14)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyGMAUYWRMHHOHRA-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.15
Rot. Bonds6

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

3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid (PubChem CID 117434580) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
PubChem CID117434580
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1cc(Cl)c(CCC(=O)O)cc1OC(C)C
InChIInChI=1S/C13H17ClO4/c1-8(2)18-12-6-9(4-5-13(15)16)10(14)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyGMAUYWRMHHOHRA-UHFFFAOYSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.15
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)-2-methylpropanoic acid
CID 117462501
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
CID 23114944
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)acetic acid
CID 117357480
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
CID 82268203
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid (CID 117434580) is 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid is COc1cc(Cl)c(CCC(=O)O)cc1OC(C)C.
What is the InChIKey of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is GMAUYWRMHHOHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-8(2)18-12-6-9(4-5-13(15)16)10(14)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid?
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.15, 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)propanoic acid is sourced from PubChem (CID 117434580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).