3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid

C19H20Cl2O5 — CID 20990343

IUPAC3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(CCC(=O)O)cc(Cl)c1OCCOc1ccccc1Cl
InChIInChI=1S/C19H20Cl2O5/c1-2-24-17-12-13(7-8-18(22)23)11-15(21)19(17)26-10-9-25-16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H,22,23)
InChIKeyHGZIETGQSDDAFG-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.87
Rot. Bonds10

About 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid

3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid (PubChem CID 20990343) has the molecular formula C19H20Cl2O5 and a molecular weight of 399.27 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
PubChem CID20990343
Molecular FormulaC19H20Cl2O5
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Name3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(CCC(=O)O)cc(Cl)c1OCCOc1ccccc1Cl
InChIInChI=1S/C19H20Cl2O5/c1-2-24-17-12-13(7-8-18(22)23)11-15(21)19(17)26-10-9-25-16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H,22,23)
InChIKeyHGZIETGQSDDAFG-UHFFFAOYSA-N
XLogP4.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 20992240
[3-chloro-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20986388
3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
CID 20985106
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
CID 20988297
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]acetic acid
CID 66528811
3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
CID 20986038

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid (CID 20990343) is 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid is CCOc1cc(CCC(=O)O)cc(Cl)c1OCCOc1ccccc1Cl.
What is the InChIKey of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid?
The InChIKey is HGZIETGQSDDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O5/c1-2-24-17-12-13(7-8-18(22)23)11-15(21)19(17)26-10-9-25-16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid?
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid has a molecular weight of 399.27 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 20990343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).