6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C26H25FO4 — CID 58990655

IUPAC6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)CCC(C(=O)O)C4)cc2)c1
InChIInChI=1S/C26H25FO4/c1-2-30-23-11-12-25(27)24(15-23)18-5-3-17(4-6-18)16-31-22-10-9-19-13-21(26(28)29)8-7-20(19)14-22/h3-6,9-12,14-15,21H,2,7-8,13,16H2,1H3,(H,28,29)
InChIKeyLXCXYAZOGKJBDT-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.66
Rot. Bonds7

About 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 58990655) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID58990655
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)CCC(C(=O)O)C4)cc2)c1
InChIInChI=1S/C26H25FO4/c1-2-30-23-11-12-25(27)24(15-23)18-5-3-17(4-6-18)16-31-22-10-9-19-13-21(26(28)29)8-7-20(19)14-22/h3-6,9-12,14-15,21H,2,7-8,13,16H2,1H3,(H,28,29)
InChIKeyLXCXYAZOGKJBDT-UHFFFAOYSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 160786263
3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 143426838
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13439064
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
N-methyl-1-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 18361491
2-[6-[(4-naphthalen-2-ylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
CID 158187299
hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium
CID 91416199
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
[6-[[4-(2-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 20700046
6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 58990655) is 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)CCC(C(=O)O)C4)cc2)c1.
What is the InChIKey of 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is LXCXYAZOGKJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-2-30-23-11-12-25(27)24(15-23)18-5-3-17(4-6-18)16-31-22-10-9-19-13-21(26(28)29)8-7-20(19)14-22/h3-6,9-12,14-15,21H,2,7-8,13,16H2,1H3,(H,28,29).
What are the key properties of 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 420.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 58990655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).