CID 88814204

C17H16BF2O6 — CID 88814204

IUPAC—
SMILESCOc1ccc(OC(=O)CC(=O)Oc2ccc(OC)cc2)cc1.F[B]F
InChIInChI=1S/C17H16O6.BF2/c1-20-12-3-7-14(8-4-12)22-16(18)11-17(19)23-15-9-5-13(21-2)6-10-15;2-1-3/h3-10H,11H2,1-2H3;
InChIKeyHAMWSLFSVJHWPH-UHFFFAOYSA-N
MW365.12 g/mol
LogP3.06
Rot. Bonds6

About CID 88814204

CID 88814204 (PubChem CID 88814204) has the molecular formula C17H16BF2O6 and a molecular weight of 365.12 g/mol.

Molecular Properties

Compound NameCID 88814204
PubChem CID88814204
Molecular FormulaC17H16BF2O6
Molecular Weight365.12 g/mol
Exact Mass365.10
IUPAC Name—
SMILESCOc1ccc(OC(=O)CC(=O)Oc2ccc(OC)cc2)cc1.F[B]F
InChIInChI=1S/C17H16O6.BF2/c1-20-12-3-7-14(8-4-12)22-16(18)11-17(19)23-15-9-5-13(21-2)6-10-15;2-1-3/h3-10H,11H2,1-2H3;
InChIKeyHAMWSLFSVJHWPH-UHFFFAOYSA-N
XLogP3.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 12000137
bis(4-methoxyphenyl) octanedioate
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CID 914131
1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate
CID 20603306
bis(4-tert-butylphenyl) propanedioate
CID 56991121
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methoxyphenyl) 2-azidoacetate
CID 154028305
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172

Frequently Asked Questions

What is the IUPAC name of CID 88814204?
The IUPAC name of CID 88814204 (CID 88814204) is not available.
What is the SMILES notation for CID 88814204?
The canonical SMILES for CID 88814204 is COc1ccc(OC(=O)CC(=O)Oc2ccc(OC)cc2)cc1.F[B]F.
What is the InChIKey of CID 88814204?
The InChIKey is HAMWSLFSVJHWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6.BF2/c1-20-12-3-7-14(8-4-12)22-16(18)11-17(19)23-15-9-5-13(21-2)6-10-15;2-1-3/h3-10H,11H2,1-2H3;.
What are the key properties of CID 88814204?
CID 88814204 has a molecular weight of 365.12 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88814204 is sourced from PubChem (CID 88814204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).