CID 140694349

C24H22BClO7 — CID 140694349

IUPAC—
SMILES[B]OC(=O)c1c(OC)c(Cl)cc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1
InChIInChI=1S/C24H22BClO7/c1-28-17-8-4-15(5-9-17)13-31-20-12-19(26)22(30-3)21(24(27)33-25)23(20)32-14-16-6-10-18(29-2)11-7-16/h4-12H,13-14H2,1-3H3
InChIKeyBAEWSSDFEPUUKG-UHFFFAOYSA-N
MW468.70 g/mol
LogP4.76
Rot. Bonds10

About CID 140694349

CID 140694349 (PubChem CID 140694349) has the molecular formula C24H22BClO7 and a molecular weight of 468.70 g/mol.

Molecular Properties

Compound NameCID 140694349
PubChem CID140694349
Molecular FormulaC24H22BClO7
Molecular Weight468.70 g/mol
Exact Mass468.11
IUPAC Name—
SMILES[B]OC(=O)c1c(OC)c(Cl)cc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1
InChIInChI=1S/C24H22BClO7/c1-28-17-8-4-15(5-9-17)13-31-20-12-19(26)22(30-3)21(24(27)33-25)23(20)32-14-16-6-10-18(29-2)11-7-16/h4-12H,13-14H2,1-3H3
InChIKeyBAEWSSDFEPUUKG-UHFFFAOYSA-N
XLogP4.76
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.70
LogP ≤ 54.76
H-Bond Donors ≤ 50
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 140694349?
The IUPAC name of CID 140694349 (CID 140694349) is not available.
What is the SMILES notation for CID 140694349?
The canonical SMILES for CID 140694349 is [B]OC(=O)c1c(OC)c(Cl)cc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1.
What is the InChIKey of CID 140694349?
The InChIKey is BAEWSSDFEPUUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BClO7/c1-28-17-8-4-15(5-9-17)13-31-20-12-19(26)22(30-3)21(24(27)33-25)23(20)32-14-16-6-10-18(29-2)11-7-16/h4-12H,13-14H2,1-3H3.
What are the key properties of CID 140694349?
CID 140694349 has a molecular weight of 468.70 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140694349 is sourced from PubChem (CID 140694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).