4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid

C20H22O4 — CID 138507286

IUPAC4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid
SMILESC[C@@H](O)c1ccc2ccc(/C=C/C3(C(=O)O)CCOCC3)cc2c1
InChIInChI=1S/C20H22O4/c1-14(21)17-5-4-16-3-2-15(12-18(16)13-17)6-7-20(19(22)23)8-10-24-11-9-20/h2-7,12-14,21H,8-11H2,1H3,(H,22,23)/b7-6+/t14-/m1/s1
InChIKeyOIQYWSHYCFMKSM-PSKZRQQASA-N
MW326.39 g/mol
LogP3.79
Rot. Bonds4

About 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid

4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid (PubChem CID 138507286) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid
PubChem CID138507286
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid
SMILESC[C@@H](O)c1ccc2ccc(/C=C/C3(C(=O)O)CCOCC3)cc2c1
InChIInChI=1S/C20H22O4/c1-14(21)17-5-4-16-3-2-15(12-18(16)13-17)6-7-20(19(22)23)8-10-24-11-9-20/h2-7,12-14,21H,8-11H2,1H3,(H,22,23)/b7-6+/t14-/m1/s1
InChIKeyOIQYWSHYCFMKSM-PSKZRQQASA-N
XLogP3.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
CID 123163515
N-[(4-phenyloxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1308572
3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[7-(1-hydroxyethyl)naphthalen-2-yl]-2-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123542346
5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
CID 118175765
4-(aminomethyl)-N-(1-naphthalen-2-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120918944
3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid
CID 120532802
6-(3-oxobutan-2-yl)naphthalene-2-carbaldehyde
CID 160659327
(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one
CID 118175685
ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
CID 118175814
4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid
CID 123446516
4-amino-N-[1-(4-fluorophenyl)ethyl]-N-methyloxane-4-carboxamide
CID 115294203
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid (CID 138507286) is 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid is C[C@@H](O)c1ccc2ccc(/C=C/C3(C(=O)O)CCOCC3)cc2c1.
What is the InChIKey of 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid?
The InChIKey is OIQYWSHYCFMKSM-PSKZRQQASA-N. The full InChI is InChI=1S/C20H22O4/c1-14(21)17-5-4-16-3-2-15(12-18(16)13-17)6-7-20(19(22)23)8-10-24-11-9-20/h2-7,12-14,21H,8-11H2,1H3,(H,22,23)/b7-6+/t14-/m1/s1.
What are the key properties of 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid?
4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 138507286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).