[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate

C21H18O5 — CID 7468209

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2O)cc1
InChIInChI=1S/C21H18O5/c1-13(19(22)15-7-10-16(25-2)11-8-15)26-21(24)18-12-9-14-5-3-4-6-17(14)20(18)23/h3-13,23H,1-2H3/t13-/m0/s1
InChIKeyJZECBZFQNJASJM-ZDUSSCGKSA-N
MW350.37 g/mol
LogP3.98
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 7468209) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID7468209
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2O)cc1
InChIInChI=1S/C21H18O5/c1-13(19(22)15-7-10-16(25-2)11-8-15)26-21(24)18-12-9-14-5-3-4-6-17(14)20(18)23/h3-13,23H,1-2H3/t13-/m0/s1
InChIKeyJZECBZFQNJASJM-ZDUSSCGKSA-N
XLogP3.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468177
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468200
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7890854
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 47011640
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 46624622
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821392
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate (CID 7468209) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2O)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is JZECBZFQNJASJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18O5/c1-13(19(22)15-7-10-16(25-2)11-8-15)26-21(24)18-12-9-14-5-3-4-6-17(14)20(18)23/h3-13,23H,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7468209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).