tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate

C21H24O4 — CID 146171470

IUPACtert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate
SMILESCC(CC(=O)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C21H24O4/c1-14(12-18(22)15-8-6-5-7-9-15)17-11-10-16(13-19(17)23)20(24)25-21(2,3)4/h5-11,13-14,23H,12H2,1-4H3
InChIKeyDPSYPDUNTUPXEB-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate

tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate (PubChem CID 146171470) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate
PubChem CID146171470
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate
SMILESCC(CC(=O)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C21H24O4/c1-14(12-18(22)15-8-6-5-7-9-15)17-11-10-16(13-19(17)23)20(24)25-21(2,3)4/h5-11,13-14,23H,12H2,1-4H3
InChIKeyDPSYPDUNTUPXEB-UHFFFAOYSA-N
XLogP4.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 162139404
CID 162139404
2-(2-hydroxy-4-methylphenyl)propyl benzoate
CID 132501075
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
CID 159548668
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
tert-butyl 3-amino-4-(2-hydroxyphenyl)benzoate
CID 70699579
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate?
The IUPAC name of tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate (CID 146171470) is tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate is CC(CC(=O)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate?
The InChIKey is DPSYPDUNTUPXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14(12-18(22)15-8-6-5-7-9-15)17-11-10-16(13-19(17)23)20(24)25-21(2,3)4/h5-11,13-14,23H,12H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate?
tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-(4-oxo-4-phenylbutan-2-yl)benzoate is sourced from PubChem (CID 146171470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).