3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid

C19H21ClO4 — CID 20986745

IUPAC3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cc(OCCOc2ccc(CCC(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C19H21ClO4/c1-13-11-17(12-14(2)19(13)20)24-10-9-23-16-6-3-15(4-7-16)5-8-18(21)22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyMXFMTQYFMQLWIW-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.43
Rot. Bonds8

About 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid

3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20986745) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20986745
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cc(OCCOc2ccc(CCC(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C19H21ClO4/c1-13-11-17(12-14(2)19(13)20)24-10-9-23-16-6-3-15(4-7-16)5-8-18(21)22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyMXFMTQYFMQLWIW-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
CID 22687920
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid (CID 20986745) is 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid is Cc1cc(OCCOc2ccc(CCC(=O)O)cc2)cc(C)c1Cl.
What is the InChIKey of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is MXFMTQYFMQLWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-13-11-17(12-14(2)19(13)20)24-10-9-23-16-6-3-15(4-7-16)5-8-18(21)22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 348.83 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20986745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).