[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C23H21NO4 — CID 1178642

IUPAC[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)OC2=O
InChIInChI=1S/C23H21NO4/c1-21(2)22(3)12-13-23(21,28-19(22)25)20(26)27-18-10-8-17(9-11-18)16-6-4-15(14-24)5-7-16/h4-11H,12-13H2,1-3H3/t22-,23+/m0/s1
InChIKeyXMNOZHGPEKGZRT-XZOQPEGZSA-N
MW375.42 g/mol
LogP4.25
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 1178642) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID1178642
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)OC2=O
InChIInChI=1S/C23H21NO4/c1-21(2)22(3)12-13-23(21,28-19(22)25)20(26)27-18-10-8-17(9-11-18)16-6-4-15(14-24)5-7-16/h4-11H,12-13H2,1-3H3/t22-,23+/m0/s1
InChIKeyXMNOZHGPEKGZRT-XZOQPEGZSA-N
XLogP4.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 1178642) is [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)OC2=O.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XMNOZHGPEKGZRT-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H21NO4/c1-21(2)22(3)12-13-23(21,28-19(22)25)20(26)27-18-10-8-17(9-11-18)16-6-4-15(14-24)5-7-16/h4-11H,12-13H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 1178642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).