CID 90127617

C24H20BClO8 — CID 90127617

IUPAC—
SMILES[B]OC(=O)c1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc(Cl)c1C(=O)O
InChIInChI=1S/C24H20BClO8/c1-30-16-7-3-14(4-8-16)12-32-19-11-18(26)20(23(27)28)21(24(29)34-25)22(19)33-13-15-5-9-17(31-2)10-6-15/h3-11H,12-13H2,1-2H3,(H,27,28)
InChIKeyWBKRSGKJEZLPAB-UHFFFAOYSA-N
MW482.68 g/mol
LogP4.45
Rot. Bonds10

About CID 90127617

CID 90127617 (PubChem CID 90127617) has the molecular formula C24H20BClO8 and a molecular weight of 482.68 g/mol.

Molecular Properties

Compound NameCID 90127617
PubChem CID90127617
Molecular FormulaC24H20BClO8
Molecular Weight482.68 g/mol
Exact Mass482.09
IUPAC Name—
SMILES[B]OC(=O)c1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc(Cl)c1C(=O)O
InChIInChI=1S/C24H20BClO8/c1-30-16-7-3-14(4-8-16)12-32-19-11-18(26)20(23(27)28)21(24(29)34-25)22(19)33-13-15-5-9-17(31-2)10-6-15/h3-11H,12-13H2,1-2H3,(H,27,28)
InChIKeyWBKRSGKJEZLPAB-UHFFFAOYSA-N
XLogP4.45
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.68
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 90127617?
The IUPAC name of CID 90127617 (CID 90127617) is not available.
What is the SMILES notation for CID 90127617?
The canonical SMILES for CID 90127617 is [B]OC(=O)c1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc(Cl)c1C(=O)O.
What is the InChIKey of CID 90127617?
The InChIKey is WBKRSGKJEZLPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BClO8/c1-30-16-7-3-14(4-8-16)12-32-19-11-18(26)20(23(27)28)21(24(29)34-25)22(19)33-13-15-5-9-17(31-2)10-6-15/h3-11H,12-13H2,1-2H3,(H,27,28).
What are the key properties of CID 90127617?
CID 90127617 has a molecular weight of 482.68 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90127617 is sourced from PubChem (CID 90127617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).