5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid

C14H13ClO4 — CID 79084151

IUPAC5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
SMILESCc1cc(Cl)ccc1OC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H13ClO4/c1-8-7-10(15)3-4-11(8)18-9(2)12-5-6-13(19-12)14(16)17/h3-7,9H,1-2H3,(H,16,17)
InChIKeyKVGBYMPIRXPXJC-UHFFFAOYSA-N
MW280.71 g/mol
LogP4.08
Rot. Bonds4

About 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid

5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid (PubChem CID 79084151) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
PubChem CID79084151
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
SMILESCc1cc(Cl)ccc1OC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H13ClO4/c1-8-7-10(15)3-4-11(8)18-9(2)12-5-6-13(19-12)14(16)17/h3-7,9H,1-2H3,(H,16,17)
InChIKeyKVGBYMPIRXPXJC-UHFFFAOYSA-N
XLogP4.08
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid
CID 79084510
5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
CID 20984623
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 20984610
5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 20985835
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
5-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947326
5-[1-(5-chloro-2-methoxyanilino)ethyl]furan-2-carboxylic acid
CID 103233651
2-[(1R)-1-(4-chloro-2-methylphenoxy)ethyl]furan
CID 9179338
5-[1-(2-methylsulfanylphenoxy)ethyl]furan-2-carboxylic acid
CID 79083816
5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 21387563
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid (CID 79084151) is 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid is Cc1cc(Cl)ccc1OC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid?
The InChIKey is KVGBYMPIRXPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-8-7-10(15)3-4-11(8)18-9(2)12-5-6-13(19-12)14(16)17/h3-7,9H,1-2H3,(H,16,17).
What are the key properties of 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid?
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).