benzene;1-phenylpropan-2-one

C57H58O — CID 21430852

IUPACbenzene;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C9H10O.8C6H6/c1-8(10)7-9-5-3-2-4-6-9;8*1-2-4-6-5-3-1/h2-6H,7H2,1H3;8*1-6H
InChIKeyHBIPKPBGASCDMT-UHFFFAOYSA-N
MW759.09 g/mol
LogP15.31
Rot. Bonds2

About benzene;1-phenylpropan-2-one

benzene;1-phenylpropan-2-one (PubChem CID 21430852) has the molecular formula C57H58O and a molecular weight of 759.09 g/mol. Its IUPAC name is benzene;1-phenylpropan-2-one.

Molecular Properties

Compound Namebenzene;1-phenylpropan-2-one
PubChem CID21430852
Molecular FormulaC57H58O
Molecular Weight759.09 g/mol
Exact Mass758.45
IUPAC Namebenzene;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C9H10O.8C6H6/c1-8(10)7-9-5-3-2-4-6-9;8*1-2-4-6-5-3-1/h2-6H,7H2,1H3;8*1-6H
InChIKeyHBIPKPBGASCDMT-UHFFFAOYSA-N
XLogP15.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.09
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-phenylhexane-2,5-dione
CID 10035428
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
1,3-diphenyl(213C)propan-2-one
CID 100945080
CID 66648455
CID 66648455
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
diphenylmethanone;1-pyridin-4-ylpropan-2-one
CID 174822420
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937

Frequently Asked Questions

What is the IUPAC name of benzene;1-phenylpropan-2-one?
The IUPAC name of benzene;1-phenylpropan-2-one (CID 21430852) is benzene;1-phenylpropan-2-one.
What is the SMILES notation for benzene;1-phenylpropan-2-one?
The canonical SMILES for benzene;1-phenylpropan-2-one is CC(=O)Cc1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1-phenylpropan-2-one?
The InChIKey is HBIPKPBGASCDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.8C6H6/c1-8(10)7-9-5-3-2-4-6-9;8*1-2-4-6-5-3-1/h2-6H,7H2,1H3;8*1-6H.
What are the key properties of benzene;1-phenylpropan-2-one?
benzene;1-phenylpropan-2-one has a molecular weight of 759.09 g/mol, XLogP of 15.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-phenylpropan-2-one is sourced from PubChem (CID 21430852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).