3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl

C23H22O4 — CID 19790806

IUPAC3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
SMILESCC(=O)OC(CC(=O)O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C11H12O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h1-10H;2-6,10H,7H2,1H3,(H,13,14)
InChIKeyMMCFVQNFPOFSPD-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.12
Rot. Bonds5

About 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl

3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl (PubChem CID 19790806) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl.

Molecular Properties

Compound Name3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
PubChem CID19790806
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
SMILESCC(=O)OC(CC(=O)O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C11H12O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h1-10H;2-6,10H,7H2,1H3,(H,13,14)
InChIKeyMMCFVQNFPOFSPD-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
3-methoxy-3-phenylpropanoic acid
CID 13379217
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[(1S)-1-phenylpentyl] acetate
CID 12651064
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate
CID 10598472
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl?
The IUPAC name of 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl (CID 19790806) is 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl.
What is the SMILES notation for 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl?
The canonical SMILES for 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl is CC(=O)OC(CC(=O)O)c1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl?
The InChIKey is MMCFVQNFPOFSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C11H12O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h1-10H;2-6,10H,7H2,1H3,(H,13,14).
What are the key properties of 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl?
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl has a molecular weight of 362.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl is sourced from PubChem (CID 19790806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).