(2S)-4-oxo-2,4-diphenylbutanoate

C16H13O3- — CID 6950858

IUPAC(2S)-4-oxo-2,4-diphenylbutanoate
SMILESO=C(C[C@H](C(=O)[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c17-15(13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19)/p-1/t14-/m0/s1
InChIKeyBTJVYXJKBFVHPY-AWEZNQCLSA-M
MW253.28 g/mol
LogP1.79
Rot. Bonds5

About (2S)-4-oxo-2,4-diphenylbutanoate

(2S)-4-oxo-2,4-diphenylbutanoate (PubChem CID 6950858) has the molecular formula C16H13O3- and a molecular weight of 253.28 g/mol. Its IUPAC name is (2S)-4-oxo-2,4-diphenylbutanoate.

Molecular Properties

Compound Name(2S)-4-oxo-2,4-diphenylbutanoate
PubChem CID6950858
Molecular FormulaC16H13O3-
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name(2S)-4-oxo-2,4-diphenylbutanoate
SMILESO=C(C[C@H](C(=O)[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c17-15(13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19)/p-1/t14-/m0/s1
InChIKeyBTJVYXJKBFVHPY-AWEZNQCLSA-M
XLogP1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
4-(4-nitrosophenyl)-4-oxo-2-phenylbutanoic acid
CID 88970474
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-2,3-diphenylpropanoate
CID 6993748
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
4-methyl-2-phenylpentanoate
CID 22376993
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2,4-diphenylbutanoate?
The IUPAC name of (2S)-4-oxo-2,4-diphenylbutanoate (CID 6950858) is (2S)-4-oxo-2,4-diphenylbutanoate.
What is the SMILES notation for (2S)-4-oxo-2,4-diphenylbutanoate?
The canonical SMILES for (2S)-4-oxo-2,4-diphenylbutanoate is O=C(C[C@H](C(=O)[O-])c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-4-oxo-2,4-diphenylbutanoate?
The InChIKey is BTJVYXJKBFVHPY-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H14O3/c17-15(13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19)/p-1/t14-/m0/s1.
What are the key properties of (2S)-4-oxo-2,4-diphenylbutanoate?
(2S)-4-oxo-2,4-diphenylbutanoate has a molecular weight of 253.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2,4-diphenylbutanoate is sourced from PubChem (CID 6950858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).