3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid

C19H21ClO5 — CID 22687920

IUPAC3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H21ClO5/c1-13-11-15(5-6-16(13)20)24-9-10-25-18-12-14(4-8-19(21)22)3-7-17(18)23-2/h3,5-7,11-12H,4,8-10H2,1-2H3,(H,21,22)
InChIKeyNEAOESLJSMMEFG-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.13
Rot. Bonds9

About 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid

3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid (PubChem CID 22687920) has the molecular formula C19H21ClO5 and a molecular weight of 364.83 g/mol. Its IUPAC name is 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
PubChem CID22687920
Molecular FormulaC19H21ClO5
Molecular Weight364.83 g/mol
Exact Mass364.11
IUPAC Name3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H21ClO5/c1-13-11-15(5-6-16(13)20)24-9-10-25-18-12-14(4-8-19(21)22)3-7-17(18)23-2/h3,5-7,11-12H,4,8-10H2,1-2H3,(H,21,22)
InChIKeyNEAOESLJSMMEFG-UHFFFAOYSA-N
XLogP4.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.13
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-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22685443
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
N-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22681745
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7415114
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid (CID 22687920) is 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1OCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid?
The InChIKey is NEAOESLJSMMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO5/c1-13-11-15(5-6-16(13)20)24-9-10-25-18-12-14(4-8-19(21)22)3-7-17(18)23-2/h3,5-7,11-12H,4,8-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid?
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid has a molecular weight of 364.83 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 22687920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).