(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid

C22H20O4 — CID 152927678

IUPAC(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
SMILESCc1cc(C)cc(C(=O)O[C@H](Cc2ccc3ccccc3c2)C(=O)O)c1
InChIInChI=1S/C22H20O4/c1-14-9-15(2)11-19(10-14)22(25)26-20(21(23)24)13-16-7-8-17-5-3-4-6-18(17)12-16/h3-12,20H,13H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyUKIBYIYFZOHQTP-HXUWFJFHSA-N
MW348.40 g/mol
LogP4.31
Rot. Bonds5

About (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid

(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid (PubChem CID 152927678) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
PubChem CID152927678
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
SMILESCc1cc(C)cc(C(=O)O[C@H](Cc2ccc3ccccc3c2)C(=O)O)c1
InChIInChI=1S/C22H20O4/c1-14-9-15(2)11-19(10-14)22(25)26-20(21(23)24)13-16-7-8-17-5-3-4-6-18(17)12-16/h3-12,20H,13H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyUKIBYIYFZOHQTP-HXUWFJFHSA-N
XLogP4.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dichlorobenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 153297041
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
(2R)-3-(4-ethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100530574
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
3-naphthalen-2-yl-2-trimethylsilylpropanoic acid
CID 101099223
(2R)-2-naphthalen-2-yloxy-3-(4-phenoxyphenyl)propanoic acid
CID 100545011
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100530945
2-[2-bromo-2-(3,5-dimethylphenyl)ethyl]naphthalene
CID 63543067
3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid (CID 152927678) is (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid is Cc1cc(C)cc(C(=O)O[C@H](Cc2ccc3ccccc3c2)C(=O)O)c1.
What is the InChIKey of (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid?
The InChIKey is UKIBYIYFZOHQTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20O4/c1-14-9-15(2)11-19(10-14)22(25)26-20(21(23)24)13-16-7-8-17-5-3-4-6-18(17)12-16/h3-12,20H,13H2,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid?
(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid has a molecular weight of 348.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 152927678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).