(2S)-4-oxo-2,4-diphenylbutanoic acid

C16H14O3 — CID 6950859

IUPAC(2S)-4-oxo-2,4-diphenylbutanoic acid
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)/t14-/m0/s1
InChIKeyBTJVYXJKBFVHPY-AWEZNQCLSA-N
MW254.29 g/mol
LogP3.13
Rot. Bonds5

About (2S)-4-oxo-2,4-diphenylbutanoic acid

(2S)-4-oxo-2,4-diphenylbutanoic acid (PubChem CID 6950859) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-4-oxo-2,4-diphenylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2,4-diphenylbutanoic acid
PubChem CID6950859
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(2S)-4-oxo-2,4-diphenylbutanoic acid
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)/t14-/m0/s1
InChIKeyBTJVYXJKBFVHPY-AWEZNQCLSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
4-(4-nitrosophenyl)-4-oxo-2-phenylbutanoic acid
CID 88970474
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
2-phenylbutanedioic acid
CID 161009404
europium;tris(2-phenylbutanedioic acid)
CID 156846982
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
2-(furan-2-yl)-4-oxo-4-phenylbutanoic acid
CID 12615241
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
4-oxo-2-phenylhexanoic acid
CID 13284198

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2,4-diphenylbutanoic acid?
The IUPAC name of (2S)-4-oxo-2,4-diphenylbutanoic acid (CID 6950859) is (2S)-4-oxo-2,4-diphenylbutanoic acid.
What is the SMILES notation for (2S)-4-oxo-2,4-diphenylbutanoic acid?
The canonical SMILES for (2S)-4-oxo-2,4-diphenylbutanoic acid is O=C(C[C@H](C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-4-oxo-2,4-diphenylbutanoic acid?
The InChIKey is BTJVYXJKBFVHPY-AWEZNQCLSA-N. 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)/t14-/m0/s1.
What are the key properties of (2S)-4-oxo-2,4-diphenylbutanoic acid?
(2S)-4-oxo-2,4-diphenylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2,4-diphenylbutanoic acid is sourced from PubChem (CID 6950859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).