bis(3-phenylbutan-2-one);2-phenylpropanoic acid

C29H34O4 — CID 143307414

IUPACbis(3-phenylbutan-2-one);2-phenylpropanoic acid
SMILESCC(=O)C(C)c1ccccc1.CC(=O)C(C)c1ccccc1.CC(C(=O)O)c1ccccc1
InChIInChI=1S/2C10H12O.C9H10O2/c2*1-8(9(2)11)10-6-4-3-5-7-10;1-7(9(10)11)8-5-3-2-4-6-8/h2*3-8H,1-2H3;2-7H,1H3,(H,10,11)
InChIKeyZVTGJZHSQKVJQA-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.63
Rot. Bonds6

About bis(3-phenylbutan-2-one);2-phenylpropanoic acid

bis(3-phenylbutan-2-one);2-phenylpropanoic acid (PubChem CID 143307414) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is bis(3-phenylbutan-2-one);2-phenylpropanoic acid.

Molecular Properties

Compound Namebis(3-phenylbutan-2-one);2-phenylpropanoic acid
PubChem CID143307414
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Namebis(3-phenylbutan-2-one);2-phenylpropanoic acid
SMILESCC(=O)C(C)c1ccccc1.CC(=O)C(C)c1ccccc1.CC(C(=O)O)c1ccccc1
InChIInChI=1S/2C10H12O.C9H10O2/c2*1-8(9(2)11)10-6-4-3-5-7-10;1-7(9(10)11)8-5-3-2-4-6-8/h2*3-8H,1-2H3;2-7H,1H3,(H,10,11)
InChIKeyZVTGJZHSQKVJQA-UHFFFAOYSA-N
XLogP6.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
3-(4-phenylphenyl)butan-2-one
CID 66468835
ethoxyethane;2-phenylpropanoic acid
CID 174766454
2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
2-(4-phenoxyphenyl)propanoic acid
CID 527817
2-(4-phenylsulfanylphenyl)propanoic acid
CID 67801946
3-(3-iodophenyl)butan-2-one
CID 72942997
(2R)-2-(4-hydroxyphenyl)propanoic acid;(1S)-1-phenylethanamine
CID 162087543

Frequently Asked Questions

What is the IUPAC name of bis(3-phenylbutan-2-one);2-phenylpropanoic acid?
The IUPAC name of bis(3-phenylbutan-2-one);2-phenylpropanoic acid (CID 143307414) is bis(3-phenylbutan-2-one);2-phenylpropanoic acid.
What is the SMILES notation for bis(3-phenylbutan-2-one);2-phenylpropanoic acid?
The canonical SMILES for bis(3-phenylbutan-2-one);2-phenylpropanoic acid is CC(=O)C(C)c1ccccc1.CC(=O)C(C)c1ccccc1.CC(C(=O)O)c1ccccc1.
What is the InChIKey of bis(3-phenylbutan-2-one);2-phenylpropanoic acid?
The InChIKey is ZVTGJZHSQKVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O.C9H10O2/c2*1-8(9(2)11)10-6-4-3-5-7-10;1-7(9(10)11)8-5-3-2-4-6-8/h2*3-8H,1-2H3;2-7H,1H3,(H,10,11).
What are the key properties of bis(3-phenylbutan-2-one);2-phenylpropanoic acid?
bis(3-phenylbutan-2-one);2-phenylpropanoic acid has a molecular weight of 446.59 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylbutan-2-one);2-phenylpropanoic acid is sourced from PubChem (CID 143307414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).