2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H22BNO3 — CID 171586084

IUPAC2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2)cc1
InChIInChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-9-15(13-18(17)23-6)14-7-10-16(22-5)11-8-14/h7-13H,1-4,6H3
InChIKeyJDPVSHGNTCNDGW-UHFFFAOYSA-N
MW335.21 g/mol
LogP4.21
Rot. Bonds3

About 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171586084) has the molecular formula C20H22BNO3 and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171586084
Molecular FormulaC20H22BNO3
Molecular Weight335.21 g/mol
Exact Mass335.17
IUPAC Name2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2)cc1
InChIInChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-9-15(13-18(17)23-6)14-7-10-16(22-5)11-8-14/h7-13H,1-4,6H3
InChIKeyJDPVSHGNTCNDGW-UHFFFAOYSA-N
XLogP4.21
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102531751
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123417021
5-isocyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168770762
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
CID 90116676
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
4,4,5,5-tetramethyl-2-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 122382855
2-[4-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526726
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine
CID 175852568
2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 127263808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171586084) is 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2)cc1.
What is the InChIKey of 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JDPVSHGNTCNDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-9-15(13-18(17)23-6)14-7-10-16(22-5)11-8-14/h7-13H,1-4,6H3.
What are the key properties of 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 335.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171586084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).