CID 177315687

C25H27BO4 — CID 177315687

IUPAC—
SMILES[B]CC(O)C(C)OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C25H27BO4/c1-18(24(27)17-26)30-25(19-7-5-4-6-8-19,20-9-13-22(28-2)14-10-20)21-11-15-23(29-3)16-12-21/h4-16,18,24,27H,17H2,1-3H3
InChIKeyUMBBHZKWXZGTJO-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.35
Rot. Bonds9

About CID 177315687

CID 177315687 (PubChem CID 177315687) has the molecular formula C25H27BO4 and a molecular weight of 402.30 g/mol.

Molecular Properties

Compound NameCID 177315687
PubChem CID177315687
Molecular FormulaC25H27BO4
Molecular Weight402.30 g/mol
Exact Mass402.20
IUPAC Name—
SMILES[B]CC(O)C(C)OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C25H27BO4/c1-18(24(27)17-26)30-25(19-7-5-4-6-8-19,20-9-13-22(28-2)14-10-20)21-11-15-23(29-3)16-12-21/h4-16,18,24,27H,17H2,1-3H3
InChIKeyUMBBHZKWXZGTJO-UHFFFAOYSA-N
XLogP4.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of CID 177315687?
The IUPAC name of CID 177315687 (CID 177315687) is not available.
What is the SMILES notation for CID 177315687?
The canonical SMILES for CID 177315687 is [B]CC(O)C(C)OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of CID 177315687?
The InChIKey is UMBBHZKWXZGTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BO4/c1-18(24(27)17-26)30-25(19-7-5-4-6-8-19,20-9-13-22(28-2)14-10-20)21-11-15-23(29-3)16-12-21/h4-16,18,24,27H,17H2,1-3H3.
What are the key properties of CID 177315687?
CID 177315687 has a molecular weight of 402.30 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177315687 is sourced from PubChem (CID 177315687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).