1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol

C35H40B2I2O8 — CID 157287838

IUPAC1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol
SMILESCOB(OC)c1ccccc1OC1CC1.Ic1ccccc1OC1CC1.OB(O)c1ccccc1OC1CC1.Oc1ccccc1I
InChIInChI=1S/C11H15BO3.C9H11BO3.C9H9IO.C6H5IO/c1-13-12(14-2)10-5-3-4-6-11(10)15-9-7-8-9;11-10(12)8-3-1-2-4-9(8)13-7-5-6-7;10-8-3-1-2-4-9(8)11-7-5-6-7;7-5-3-1-2-4-6(5)8/h3-6,9H,7-8H2,1-2H3;1-4,7,11-12H,5-6H2;1-4,7H,5-6H2;1-4,8H
InChIKeyBALGNDGJOXAHLK-UHFFFAOYSA-N
MW864.13 g/mol
LogP5.95
Rot. Bonds10

About 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol

1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol (PubChem CID 157287838) has the molecular formula C35H40B2I2O8 and a molecular weight of 864.13 g/mol. Its IUPAC name is 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol.

Molecular Properties

Compound Name1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol
PubChem CID157287838
Molecular FormulaC35H40B2I2O8
Molecular Weight864.13 g/mol
Exact Mass864.10
IUPAC Name1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol
SMILESCOB(OC)c1ccccc1OC1CC1.Ic1ccccc1OC1CC1.OB(O)c1ccccc1OC1CC1.Oc1ccccc1I
InChIInChI=1S/C11H15BO3.C9H11BO3.C9H9IO.C6H5IO/c1-13-12(14-2)10-5-3-4-6-11(10)15-9-7-8-9;11-10(12)8-3-1-2-4-9(8)13-7-5-6-7;10-8-3-1-2-4-9(8)11-7-5-6-7;7-5-3-1-2-4-6(5)8/h3-6,9H,7-8H2,1-2H3;1-4,7,11-12H,5-6H2;1-4,7H,5-6H2;1-4,8H
InChIKeyBALGNDGJOXAHLK-UHFFFAOYSA-N
XLogP5.95
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.13
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol with MolForge

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Related Compounds

CID 139051170
CID 139051170
Tetrakis(4-propan-2-yloxyphenyl)boranuide
CID 10056831
CID 23021441
CID 23021441
Tris(diphenyloxidanium);borate
CID 140992233
Anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate
CID 157133397
Phenol;tris(2-(phenoxymethyl)oxirane);propane
CID 157356907
Ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane
CID 157462768
Butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane
CID 158135413
Ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane
CID 158220858
Ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane
CID 158668018
CID 158781453
CID 158781453
Iodobenzene;methane;phenol;phenoxybenzene
CID 159678193

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol?
The IUPAC name of 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol (CID 157287838) is 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol.
What is the SMILES notation for 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol?
The canonical SMILES for 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol is COB(OC)c1ccccc1OC1CC1.Ic1ccccc1OC1CC1.OB(O)c1ccccc1OC1CC1.Oc1ccccc1I.
What is the InChIKey of 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol?
The InChIKey is BALGNDGJOXAHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO3.C9H11BO3.C9H9IO.C6H5IO/c1-13-12(14-2)10-5-3-4-6-11(10)15-9-7-8-9;11-10(12)8-3-1-2-4-9(8)13-7-5-6-7;10-8-3-1-2-4-9(8)11-7-5-6-7;7-5-3-1-2-4-6(5)8/h3-6,9H,7-8H2,1-2H3;1-4,7,11-12H,5-6H2;1-4,7H,5-6H2;1-4,8H.
What are the key properties of 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol?
1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol has a molecular weight of 864.13 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyloxy-2-iodobenzene;(2-cyclopropyloxyphenyl)boronic acid;(2-cyclopropyloxyphenyl)-dimethoxyborane;2-iodophenol is sourced from PubChem (CID 157287838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).