2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H22BO5P — CID 91024235

IUPAC2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOP(C)(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H22BO5P/c1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)18-21(6,16)17-5/h7-10H,1-6H3
InChIKeyBOSLMGINTNVIOK-UHFFFAOYSA-N
MW312.11 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 91024235) has the molecular formula C14H22BO5P and a molecular weight of 312.11 g/mol. Its IUPAC name is 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID91024235
Molecular FormulaC14H22BO5P
Molecular Weight312.11 g/mol
Exact Mass312.13
IUPAC Name2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOP(C)(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H22BO5P/c1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)18-21(6,16)17-5/h7-10H,1-6H3
InChIKeyBOSLMGINTNVIOK-UHFFFAOYSA-N
XLogP2.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[methoxy(methyl)phosphoryl]oxybenzene
CID 564592
2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987170
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
2-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168800360
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141
4,4,5,5-tetramethyl-2-[4-(2-methylidenebutoxy)phenyl]-1,3,2-dioxaborolane
CID 79662510
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72771109
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 91024235) is 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COP(C)(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BOSLMGINTNVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BO5P/c1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)18-21(6,16)17-5/h7-10H,1-6H3.
What are the key properties of 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 312.11 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 91024235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).