(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid

C29H35BO3 — CID 159093841

IUPAC(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid
SMILESCCC(C)CC(CC(C)(B(O)c1ccccc1)C(=O)CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35BO3/c1-4-23(2)20-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)22-28(3,27(32)21-31)30(33)26-18-12-7-13-19-26/h5-19,23,31,33H,4,20-22H2,1-3H3
InChIKeyKCKHIAAROGYSQX-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.01
Rot. Bonds11

About (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid

(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid (PubChem CID 159093841) has the molecular formula C29H35BO3 and a molecular weight of 442.41 g/mol. Its IUPAC name is (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid.

Molecular Properties

Compound Name(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid
PubChem CID159093841
Molecular FormulaC29H35BO3
Molecular Weight442.41 g/mol
Exact Mass442.27
IUPAC Name(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid
SMILESCCC(C)CC(CC(C)(B(O)c1ccccc1)C(=O)CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35BO3/c1-4-23(2)20-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)22-28(3,27(32)21-31)30(33)26-18-12-7-13-19-26/h5-19,23,31,33H,4,20-22H2,1-3H3
InChIKeyKCKHIAAROGYSQX-UHFFFAOYSA-N
XLogP5.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
CID 168830177
6-(dimethylamino)-4,4-diphenylheptan-2-one
CID 54516525
benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
CID 168830173
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282
methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
CID 170659344
N-(1-hydroxy-2-phenylpropan-2-yl)-3-methylpentanamide
CID 105058924
2,2-diphenylpentane-1,4-diol
CID 135025733
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
2-(2-methylbutylamino)-2-phenylpropan-1-ol
CID 115687949
2-fluoro-3-hydroxy-2-phenylpentanoic acid
CID 19860351
(3-methyl-1-phenyl-1-trimethylsilylpentyl) N,N-diethylcarbamate
CID 134905803
2-methyl-3-[methyl(2-methylbutyl)amino]-2-phenylpropanoic acid
CID 62270476

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid?
The IUPAC name of (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid (CID 159093841) is (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid.
What is the SMILES notation for (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid?
The canonical SMILES for (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid is CCC(C)CC(CC(C)(B(O)c1ccccc1)C(=O)CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid?
The InChIKey is KCKHIAAROGYSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BO3/c1-4-23(2)20-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)22-28(3,27(32)21-31)30(33)26-18-12-7-13-19-26/h5-19,23,31,33H,4,20-22H2,1-3H3.
What are the key properties of (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid?
(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid has a molecular weight of 442.41 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid is sourced from PubChem (CID 159093841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).