CID 158020743

C21H29BI2N2O3 — CID 158020743

IUPAC—
SMILESCC(C)(CN)Oc1ccc(I)cc1.CC(C)(Oc1ccc(I)cc1)C(N)=O.[B]C
InChIInChI=1S/C10H12INO2.C10H14INO.CH3B/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;1-10(2,7-12)13-9-5-3-8(11)4-6-9;1-2/h3-6H,1-2H3,(H2,12,13);3-6H,7,12H2,1-2H3;1H3
InChIKeyAJNIKNCBJZZYPO-UHFFFAOYSA-N
MW622.09 g/mol
LogP4.54
Rot. Bonds6

About CID 158020743

CID 158020743 (PubChem CID 158020743) has the molecular formula C21H29BI2N2O3 and a molecular weight of 622.09 g/mol.

Molecular Properties

Compound NameCID 158020743
PubChem CID158020743
Molecular FormulaC21H29BI2N2O3
Molecular Weight622.09 g/mol
Exact Mass622.04
IUPAC Name—
SMILESCC(C)(CN)Oc1ccc(I)cc1.CC(C)(Oc1ccc(I)cc1)C(N)=O.[B]C
InChIInChI=1S/C10H12INO2.C10H14INO.CH3B/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;1-10(2,7-12)13-9-5-3-8(11)4-6-9;1-2/h3-6H,1-2H3,(H2,12,13);3-6H,7,12H2,1-2H3;1H3
InChIKeyAJNIKNCBJZZYPO-UHFFFAOYSA-N
XLogP4.54
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.09
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-amino-2-methylpropan-2-yl)oxybenzoic acid
CID 117053492
ethane;2-methyl-2-(4-methylphenoxy)propanamide
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2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350
methyl 3-[4-(1-amino-2-methylpropan-2-yl)oxyphenyl]propanoate
CID 117095103
ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate
CID 132524640
2-(4-benzylphenoxy)-2-methylpropan-1-amine
CID 62353621
[1-(4-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid
CID 54561414
2-methyl-2-(3,4,5-trifluorophenoxy)propanamide
CID 142807668
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
N-(1-amino-2-methylpropan-2-yl)-4-(4-iodophenoxy)butanamide
CID 119524592

Frequently Asked Questions

What is the IUPAC name of CID 158020743?
The IUPAC name of CID 158020743 (CID 158020743) is not available.
What is the SMILES notation for CID 158020743?
The canonical SMILES for CID 158020743 is CC(C)(CN)Oc1ccc(I)cc1.CC(C)(Oc1ccc(I)cc1)C(N)=O.[B]C.
What is the InChIKey of CID 158020743?
The InChIKey is AJNIKNCBJZZYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2.C10H14INO.CH3B/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;1-10(2,7-12)13-9-5-3-8(11)4-6-9;1-2/h3-6H,1-2H3,(H2,12,13);3-6H,7,12H2,1-2H3;1H3.
What are the key properties of CID 158020743?
CID 158020743 has a molecular weight of 622.09 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158020743 is sourced from PubChem (CID 158020743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).