CID 147596452

C16H13BI2O5- — CID 147596452

IUPAC—
SMILESCC(I)(C(=O)OCC(=O)Oc1ccc2cc(O)ccc2c1)C1[B][I-]1
InChIInChI=1S/C16H13BI2O5/c1-16(18,14-17-19-14)15(22)23-8-13(21)24-12-5-3-9-6-11(20)4-2-10(9)7-12/h2-7,14,20H,8H2,1H3/q-1
InChIKeyVFNQOGQGJXAUSC-UHFFFAOYSA-N
MW549.90 g/mol
LogP-0.76
Rot. Bonds5

About CID 147596452

CID 147596452 (PubChem CID 147596452) has the molecular formula C16H13BI2O5- and a molecular weight of 549.90 g/mol.

Molecular Properties

Compound NameCID 147596452
PubChem CID147596452
Molecular FormulaC16H13BI2O5-
Molecular Weight549.90 g/mol
Exact Mass549.90
IUPAC Name—
SMILESCC(I)(C(=O)OCC(=O)Oc1ccc2cc(O)ccc2c1)C1[B][I-]1
InChIInChI=1S/C16H13BI2O5/c1-16(18,14-17-19-14)15(22)23-8-13(21)24-12-5-3-9-6-11(20)4-2-10(9)7-12/h2-7,14,20H,8H2,1H3/q-1
InChIKeyVFNQOGQGJXAUSC-UHFFFAOYSA-N
XLogP-0.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.90
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 163851323
CID 163851323
[2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;yttrium
CID 59524626
(7-hydroxynaphthalen-2-yl) N-tert-butylcarbamate
CID 91617195
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
CID 140670191
6-prop-1-en-2-yloxynaphthalen-2-ol
CID 58445580
1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
CID 69125146
2-O-[[6-(2,2-dimethylpropanoyloxy)naphthalen-2-yl]methyl] 1-O-methyl oxalate
CID 175695280

Frequently Asked Questions

What is the IUPAC name of CID 147596452?
The IUPAC name of CID 147596452 (CID 147596452) is not available.
What is the SMILES notation for CID 147596452?
The canonical SMILES for CID 147596452 is CC(I)(C(=O)OCC(=O)Oc1ccc2cc(O)ccc2c1)C1[B][I-]1.
What is the InChIKey of CID 147596452?
The InChIKey is VFNQOGQGJXAUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BI2O5/c1-16(18,14-17-19-14)15(22)23-8-13(21)24-12-5-3-9-6-11(20)4-2-10(9)7-12/h2-7,14,20H,8H2,1H3/q-1.
What are the key properties of CID 147596452?
CID 147596452 has a molecular weight of 549.90 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147596452 is sourced from PubChem (CID 147596452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).