3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid

C20H17ClO4 — CID 133241251

IUPAC3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
SMILESCOc1ccc(CC(Oc2cccc3ccccc23)C(=O)O)cc1Cl
InChIInChI=1S/C20H17ClO4/c1-24-18-10-9-13(11-16(18)21)12-19(20(22)23)25-17-8-4-6-14-5-2-3-7-15(14)17/h2-11,19H,12H2,1H3,(H,22,23)
InChIKeyLLMYOADBEMGIAK-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.58
Rot. Bonds6

About 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid

3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid (PubChem CID 133241251) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
PubChem CID133241251
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
SMILESCOc1ccc(CC(Oc2cccc3ccccc23)C(=O)O)cc1Cl
InChIInChI=1S/C20H17ClO4/c1-24-18-10-9-13(11-16(18)21)12-19(20(22)23)25-17-8-4-6-14-5-2-3-7-15(14)17/h2-11,19H,12H2,1H3,(H,22,23)
InChIKeyLLMYOADBEMGIAK-UHFFFAOYSA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
CID 100547805
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535
2-naphthalen-1-yloxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 133245707
(2S)-3-(5-chloro-2-methylphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100537884
(2S)-3-(4-ethylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100530459
(2S)-3-(2-ethoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100543843

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid (CID 133241251) is 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid is COc1ccc(CC(Oc2cccc3ccccc23)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid?
The InChIKey is LLMYOADBEMGIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4/c1-24-18-10-9-13(11-16(18)21)12-19(20(22)23)25-17-8-4-6-14-5-2-3-7-15(14)17/h2-11,19H,12H2,1H3,(H,22,23).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid?
3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid has a molecular weight of 356.81 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid is sourced from PubChem (CID 133241251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).