(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate

C24H20O3 — CID 121311454

IUPAC(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate
SMILESCC#CCOC(=O)Oc1c(Cc2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C24H20O3/c1-2-3-17-26-24(25)27-23-21(18-19-11-6-4-7-12-19)15-10-16-22(23)20-13-8-5-9-14-20/h4-16H,17-18H2,1H3
InChIKeyXIKAZXHHSICLCG-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.48
Rot. Bonds5

About (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate

(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate (PubChem CID 121311454) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate.

Molecular Properties

Compound Name(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate
PubChem CID121311454
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate
SMILESCC#CCOC(=O)Oc1c(Cc2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C24H20O3/c1-2-3-17-26-24(25)27-23-21(18-19-11-6-4-7-12-19)15-10-16-22(23)20-13-8-5-9-14-20/h4-16H,17-18H2,1H3
InChIKeyXIKAZXHHSICLCG-UHFFFAOYSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate?
The IUPAC name of (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate (CID 121311454) is (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate.
What is the SMILES notation for (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate?
The canonical SMILES for (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate is CC#CCOC(=O)Oc1c(Cc2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate?
The InChIKey is XIKAZXHHSICLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-2-3-17-26-24(25)27-23-21(18-19-11-6-4-7-12-19)15-10-16-22(23)20-13-8-5-9-14-20/h4-16H,17-18H2,1H3.
What are the key properties of (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate?
(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate has a molecular weight of 356.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-6-phenylphenyl) but-2-ynyl carbonate is sourced from PubChem (CID 121311454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).