tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate

C21H22O4 — CID 102130368

IUPACtert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)C(=O)c2ccccc2CC1c1ccccc1
InChIInChI=1S/C21H22O4/c1-20(2,3)25-19(23)21(24)17(14-9-5-4-6-10-14)13-15-11-7-8-12-16(15)18(21)22/h4-12,17,24H,13H2,1-3H3
InChIKeyNHAYLARMUQTZGB-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate

tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 102130368) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
PubChem CID102130368
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Nametert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)C(=O)c2ccccc2CC1c1ccccc1
InChIInChI=1S/C21H22O4/c1-20(2,3)25-19(23)21(24)17(14-9-5-4-6-10-14)13-15-11-7-8-12-16(15)18(21)22/h4-12,17,24H,13H2,1-3H3
InChIKeyNHAYLARMUQTZGB-UHFFFAOYSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132989947
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate (CID 102130368) is tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate is CC(C)(C)OC(=O)C1(O)C(=O)c2ccccc2CC1c1ccccc1.
What is the InChIKey of tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is NHAYLARMUQTZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-20(2,3)25-19(23)21(24)17(14-9-5-4-6-10-14)13-15-11-7-8-12-16(15)18(21)22/h4-12,17,24H,13H2,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate?
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 102130368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).