2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

C15H20BIO4 — CID 163999084

IUPAC2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
SMILESC=Ic1ccc(B2OC(C)(C)C(C)(C)O2)cc1CC(=O)O
InChIInChI=1S/C15H20BIO4/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17-5)10(8-11)9-13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)
InChIKeyUHIOHOQSAPKACO-UHFFFAOYSA-N
MW402.04 g/mol
LogP2.19
Rot. Bonds4

About 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (PubChem CID 163999084) has the molecular formula C15H20BIO4 and a molecular weight of 402.04 g/mol. Its IUPAC name is 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
PubChem CID163999084
Molecular FormulaC15H20BIO4
Molecular Weight402.04 g/mol
Exact Mass402.05
IUPAC Name2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
SMILESC=Ic1ccc(B2OC(C)(C)C(C)(C)O2)cc1CC(=O)O
InChIInChI=1S/C15H20BIO4/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17-5)10(8-11)9-13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)
InChIKeyUHIOHOQSAPKACO-UHFFFAOYSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate
CID 145421053
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162524028
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
CID 174051367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (CID 163999084) is 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is C=Ic1ccc(B2OC(C)(C)C(C)(C)O2)cc1CC(=O)O.
What is the InChIKey of 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The InChIKey is UHIOHOQSAPKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BIO4/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17-5)10(8-11)9-13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid has a molecular weight of 402.04 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 163999084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).