[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid

C20H24BNO5 — CID 123676254

IUPAC[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
SMILESCC1(C)OB(c2cccc(COc3cccc(NC(=O)O)c3)c2)OC1(C)C
InChIInChI=1S/C20H24BNO5/c1-19(2)20(3,4)27-21(26-19)15-8-5-7-14(11-15)13-25-17-10-6-9-16(12-17)22-18(23)24/h5-12,22H,13H2,1-4H3,(H,23,24)
InChIKeyDVAJGVMWMBJONY-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.65
Rot. Bonds5

About [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid

[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid (PubChem CID 123676254) has the molecular formula C20H24BNO5 and a molecular weight of 369.23 g/mol. Its IUPAC name is [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
PubChem CID123676254
Molecular FormulaC20H24BNO5
Molecular Weight369.23 g/mol
Exact Mass369.17
IUPAC Name[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
SMILESCC1(C)OB(c2cccc(COc3cccc(NC(=O)O)c3)c2)OC1(C)C
InChIInChI=1S/C20H24BNO5/c1-19(2)20(3,4)27-21(26-19)15-8-5-7-14(11-15)13-25-17-10-6-9-16(12-17)22-18(23)24/h5-12,22H,13H2,1-4H3,(H,23,24)
InChIKeyDVAJGVMWMBJONY-UHFFFAOYSA-N
XLogP3.65
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 140789838
2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
CID 112741649
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
CID 120932465

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid?
The IUPAC name of [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid (CID 123676254) is [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid.
What is the SMILES notation for [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid?
The canonical SMILES for [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid is CC1(C)OB(c2cccc(COc3cccc(NC(=O)O)c3)c2)OC1(C)C.
What is the InChIKey of [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid?
The InChIKey is DVAJGVMWMBJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO5/c1-19(2)20(3,4)27-21(26-19)15-8-5-7-14(11-15)13-25-17-10-6-9-16(12-17)22-18(23)24/h5-12,22H,13H2,1-4H3,(H,23,24).
What are the key properties of [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid?
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid has a molecular weight of 369.23 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid is sourced from PubChem (CID 123676254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).