3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid

C22H21ClO4 — CID 22685443

IUPAC3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
SMILESCc1cc(OCCOc2ccc3ccccc3c2CCC(=O)O)ccc1Cl
InChIInChI=1S/C22H21ClO4/c1-15-14-17(7-9-20(15)23)26-12-13-27-21-10-6-16-4-2-3-5-18(16)19(21)8-11-22(24)25/h2-7,9-10,14H,8,11-13H2,1H3,(H,24,25)
InChIKeyHTLCXDHAUUHLDL-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.28
Rot. Bonds8

About 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid

3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid (PubChem CID 22685443) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
PubChem CID22685443
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Name3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
SMILESCc1cc(OCCOc2ccc3ccccc3c2CCC(=O)O)ccc1Cl
InChIInChI=1S/C22H21ClO4/c1-15-14-17(7-9-20(15)23)26-12-13-27-21-10-6-16-4-2-3-5-18(16)19(21)8-11-22(24)25/h2-7,9-10,14H,8,11-13H2,1H3,(H,24,25)
InChIKeyHTLCXDHAUUHLDL-UHFFFAOYSA-N
XLogP5.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.28
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

3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22683302
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
CID 22687920
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
[2-(2-naphthalen-2-yloxyethoxy)naphthalen-1-yl]methanamine
CID 20985427
4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
CID 22687298
2-(4-chloro-3-methylphenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130812
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
5-naphthalen-1-yloxypentanoic acid;5-naphthalen-2-yloxypentanoic acid
CID 138543521
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid (CID 22685443) is 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid is Cc1cc(OCCOc2ccc3ccccc3c2CCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
The InChIKey is HTLCXDHAUUHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO4/c1-15-14-17(7-9-20(15)23)26-12-13-27-21-10-6-16-4-2-3-5-18(16)19(21)8-11-22(24)25/h2-7,9-10,14H,8,11-13H2,1H3,(H,24,25).
What are the key properties of 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 384.86 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 22685443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).