3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid

C21H20O4 — CID 83954183

IUPAC3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2cccc3ccccc23)ccc1O
InChIInChI=1S/C21H20O4/c1-2-25-20-13-14(10-11-19(20)22)12-18(21(23)24)17-9-5-7-15-6-3-4-8-16(15)17/h3-11,13,18,22H,2,12H2,1H3,(H,23,24)
InChIKeyNNSNVHVMJMRCAB-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.36
Rot. Bonds6

About 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid

3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid (PubChem CID 83954183) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid
PubChem CID83954183
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2cccc3ccccc23)ccc1O
InChIInChI=1S/C21H20O4/c1-2-25-20-13-14(10-11-19(20)22)12-18(21(23)24)17-9-5-7-15-6-3-4-8-16(15)17/h3-11,13,18,22H,2,12H2,1H3,(H,23,24)
InChIKeyNNSNVHVMJMRCAB-UHFFFAOYSA-N
XLogP4.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-2-naphthalen-1-ylpropanoic acid
CID 83955219
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)propanoic acid
CID 83954162
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
3-[4-(2-methylpropoxy)phenyl]-2-naphthalen-1-ylpropanoic acid
CID 112720942
(2S)-3-(4-chlorophenyl)-2-naphthalen-1-ylpropanoic acid
CID 94734384
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methylphenyl)propanoic acid
CID 165353920
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892
3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546
3-methoxy-2-naphthalen-1-ylpropanoic acid
CID 84752957
3-(4-ethoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 82094741
3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
CID 16781603

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid?
The IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid (CID 83954183) is 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid is CCOc1cc(CC(C(=O)O)c2cccc3ccccc23)ccc1O.
What is the InChIKey of 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid?
The InChIKey is NNSNVHVMJMRCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-25-20-13-14(10-11-19(20)22)12-18(21(23)24)17-9-5-7-15-6-3-4-8-16(15)17/h3-11,13,18,22H,2,12H2,1H3,(H,23,24).
What are the key properties of 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid?
3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-hydroxyphenyl)-2-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 83954183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).