1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone

C29H29BO4 — CID 165094537

IUPAC1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2ccccc2)cc1.CC(=O)c1ccc(C)cc1.OB(O)c1ccccc1
InChIInChI=1S/C14H12O.C9H10O.C6H7BO2/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-7-3-5-9(6-4-7)8(2)10;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;3-6H,1-2H3;1-5,8-9H
InChIKeyXGPVZJKDIUHZLG-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.12
Rot. Bonds4

About 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone

1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone (PubChem CID 165094537) has the molecular formula C29H29BO4 and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
PubChem CID165094537
Molecular FormulaC29H29BO4
Molecular Weight452.36 g/mol
Exact Mass452.22
IUPAC Name1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2ccccc2)cc1.CC(=O)c1ccc(C)cc1.OB(O)c1ccccc1
InChIInChI=1S/C14H12O.C9H10O.C6H7BO2/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-7-3-5-9(6-4-7)8(2)10;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;3-6H,1-2H3;1-5,8-9H
InChIKeyXGPVZJKDIUHZLG-UHFFFAOYSA-N
XLogP5.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(4-phenylphenyl)ethanone
CID 123256888
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
phenylboronic acid;propan-2-one
CID 175374589
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
(4-acetylphenyl)boronic acid;molecular hydrogen
CID 143678764
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
ethane;methane;1-methyl-3-[4-(4-methylphenyl)phenyl]benzene;1-phenylethanone
CID 160788394
1-(4-acetylphenyl)ethanone;1,2-dimethoxy-4-phenylbenzene;1-methoxy-4-(4-methoxyphenyl)benzene;1-methoxy-4-(4-methylphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 158634652
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-(N-[4-[4-(N-(4-acetylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]ethanone
CID 158455123

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone?
The IUPAC name of 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone (CID 165094537) is 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone is CC(=O)c1ccc(-c2ccccc2)cc1.CC(=O)c1ccc(C)cc1.OB(O)c1ccccc1.
What is the InChIKey of 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone?
The InChIKey is XGPVZJKDIUHZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O.C9H10O.C6H7BO2/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-7-3-5-9(6-4-7)8(2)10;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;3-6H,1-2H3;1-5,8-9H.
What are the key properties of 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone?
1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone has a molecular weight of 452.36 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 165094537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).