3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one

C22H27BO4 — CID 78115171

IUPAC3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
SMILESCOc1ccccc1C(CC(=O)c1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H27BO4/c1-21(2)22(3,4)27-23(26-21)18(17-13-9-10-14-20(17)25-5)15-19(24)16-11-7-6-8-12-16/h6-14,18H,15H2,1-5H3
InChIKeyIQRGTADGGIJDPK-UHFFFAOYSA-N
MW366.27 g/mol
LogP4.68
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one

3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one (PubChem CID 78115171) has the molecular formula C22H27BO4 and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
PubChem CID78115171
Molecular FormulaC22H27BO4
Molecular Weight366.27 g/mol
Exact Mass366.20
IUPAC Name3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
SMILESCOc1ccccc1C(CC(=O)c1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H27BO4/c1-21(2)22(3,4)27-23(26-21)18(17-13-9-10-14-20(17)25-5)15-19(24)16-11-7-6-8-12-16/h6-14,18H,15H2,1-5H3
InChIKeyIQRGTADGGIJDPK-UHFFFAOYSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dimethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816466
methyl 3-[2-(difluoromethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816482
(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 71568130
2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid
CID 170816859
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938495
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177
ethyl 3-(2-methoxy-4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816799
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815807

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one (CID 78115171) is 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one is COc1ccccc1C(CC(=O)c1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The InChIKey is IQRGTADGGIJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO4/c1-21(2)22(3,4)27-23(26-21)18(17-13-9-10-14-20(17)25-5)15-19(24)16-11-7-6-8-12-16/h6-14,18H,15H2,1-5H3.
What are the key properties of 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one has a molecular weight of 366.27 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one is sourced from PubChem (CID 78115171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).