3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid

C20H23ClO4 — CID 20989531

IUPAC3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCC(C)c1ccc(OCCOc2ccc(Cl)cc2CCC(=O)O)cc1
InChIInChI=1S/C20H23ClO4/c1-14(2)15-3-7-18(8-4-15)24-11-12-25-19-9-6-17(21)13-16(19)5-10-20(22)23/h3-4,6-9,13-14H,5,10-12H2,1-2H3,(H,22,23)
InChIKeyPCZQBKCBOXRXFB-UHFFFAOYSA-N
MW362.85 g/mol
LogP4.94
Rot. Bonds9

About 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid

3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20989531) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20989531
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Name3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCC(C)c1ccc(OCCOc2ccc(Cl)cc2CCC(=O)O)cc1
InChIInChI=1S/C20H23ClO4/c1-14(2)15-3-7-18(8-4-15)24-11-12-25-19-9-6-17(21)13-16(19)5-10-20(22)23/h3-4,6-9,13-14H,5,10-12H2,1-2H3,(H,22,23)
InChIKeyPCZQBKCBOXRXFB-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 20992818
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
2-(5-propan-2-yl-2-propoxyphenyl)acetic acid
CID 82054018
5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726
2-[2-[2-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 68689364
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid (CID 20989531) is 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid is CC(C)c1ccc(OCCOc2ccc(Cl)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is PCZQBKCBOXRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-14(2)15-3-7-18(8-4-15)24-11-12-25-19-9-6-17(21)13-16(19)5-10-20(22)23/h3-4,6-9,13-14H,5,10-12H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid?
3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 362.85 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20989531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).