dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C32H26O4 — CID 139192254

IUPACdimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)C[C@@H]1C(c1ccc(C)cc1)=C2C#Cc1ccccc1
InChIInChI=1S/C32H26O4/c1-21-14-17-23(18-15-21)27-25-20-32(24-12-8-5-9-13-24,26(27)19-16-22-10-6-4-7-11-22)29(31(34)36-3)28(25)30(33)35-2/h4-15,17-18,25H,20H2,1-3H3/t25-,32-/m1/s1
InChIKeyBZGAKSBEURUSNF-NLGDKJDOSA-N
MW474.56 g/mol
LogP5.41
Rot. Bonds4

About dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 139192254) has the molecular formula C32H26O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID139192254
Molecular FormulaC32H26O4
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Namedimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)C[C@@H]1C(c1ccc(C)cc1)=C2C#Cc1ccccc1
InChIInChI=1S/C32H26O4/c1-21-14-17-23(18-15-21)27-25-20-32(24-12-8-5-9-13-24,26(27)19-16-22-10-6-4-7-11-22)29(31(34)36-3)28(25)30(33)35-2/h4-15,17-18,25H,20H2,1-3H3/t25-,32-/m1/s1
InChIKeyBZGAKSBEURUSNF-NLGDKJDOSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 139192254) is dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)C[C@@H]1C(c1ccc(C)cc1)=C2C#Cc1ccccc1.
What is the InChIKey of dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is BZGAKSBEURUSNF-NLGDKJDOSA-N. The full InChI is InChI=1S/C32H26O4/c1-21-14-17-23(18-15-21)27-25-20-32(24-12-8-5-9-13-24,26(27)19-16-22-10-6-4-7-11-22)29(31(34)36-3)28(25)30(33)35-2/h4-15,17-18,25H,20H2,1-3H3/t25-,32-/m1/s1.
What are the key properties of dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 139192254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).