[2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate

C20H23BINO4 — CID 59420330

IUPAC[2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate
SMILES[C-]#[N+]c1ccc(Oc2ccc(I)c(COB(OC(C)C)OC(C)C)c2)cc1
InChIInChI=1S/C20H23BINO4/c1-14(2)26-21(27-15(3)4)24-13-16-12-19(10-11-20(16)22)25-18-8-6-17(23-5)7-9-18/h6-12,14-15H,13H2,1-4H3
InChIKeyIBTZDFBXJOYWID-UHFFFAOYSA-N
MW479.12 g/mol
LogP5.99
Rot. Bonds9

About [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate

[2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate (PubChem CID 59420330) has the molecular formula C20H23BINO4 and a molecular weight of 479.12 g/mol. Its IUPAC name is [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate.

Molecular Properties

Compound Name[2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate
PubChem CID59420330
Molecular FormulaC20H23BINO4
Molecular Weight479.12 g/mol
Exact Mass479.08
IUPAC Name[2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate
SMILES[C-]#[N+]c1ccc(Oc2ccc(I)c(COB(OC(C)C)OC(C)C)c2)cc1
InChIInChI=1S/C20H23BINO4/c1-14(2)26-21(27-15(3)4)24-13-16-12-19(10-11-20(16)22)25-18-8-6-17(23-5)7-9-18/h6-12,14-15H,13H2,1-4H3
InChIKeyIBTZDFBXJOYWID-UHFFFAOYSA-N
XLogP5.99
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.12
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 4-(3-methylphenoxy)-
CID 151352
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CID 76283253
4-(Benzyloxy)phenyl isocyanate
CID 256268
N-{4-[(3-Methoxybenzyl)oxy]phenyl}imidodicarbonimidic diamide hydrochloride (B1-06)
CID 129010573
4-[(4-iodophenyl)methoxy]-N,N-dimethyl(125I)aniline
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2-Methyl-4-(1-phenylethoxy)aniline
CID 43436401
4-(Benzyloxy)-2-methylaniline
CID 16773053
4-(1-Phenylethoxy)aniline
CID 20524425
1-(3-Methoxy-4-phenylbutoxy)-4-nitrobenzene
CID 129861139
4-Benzyloxyphenylisocyanide
CID 2756647
4-Phenylmethoxybenzenediazonium
CID 12615870

Frequently Asked Questions

What is the IUPAC name of [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate?
The IUPAC name of [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate (CID 59420330) is [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate.
What is the SMILES notation for [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate?
The canonical SMILES for [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate is [C-]#[N+]c1ccc(Oc2ccc(I)c(COB(OC(C)C)OC(C)C)c2)cc1.
What is the InChIKey of [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate?
The InChIKey is IBTZDFBXJOYWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BINO4/c1-14(2)26-21(27-15(3)4)24-13-16-12-19(10-11-20(16)22)25-18-8-6-17(23-5)7-9-18/h6-12,14-15H,13H2,1-4H3.
What are the key properties of [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate?
[2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate has a molecular weight of 479.12 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-5-(4-isocyanophenoxy)phenyl]methyl dipropan-2-yl borate is sourced from PubChem (CID 59420330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).