[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C24H23NO3 — CID 50937917

IUPAC[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C24H23NO3/c1-22(2)23(3)12-13-24(22,14-20(23)26)21(27)28-19-10-8-18(9-11-19)17-6-4-16(15-25)5-7-17/h4-11H,12-14H2,1-3H3/t23-,24-/m0/s1
InChIKeyILHUGSXRANMEIC-ZEQRLZLVSA-N
MW373.45 g/mol
LogP4.92
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 50937917) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID50937917
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C24H23NO3/c1-22(2)23(3)12-13-24(22,14-20(23)26)21(27)28-19-10-8-18(9-11-19)17-6-4-16(15-25)5-7-17/h4-11H,12-14H2,1-3H3/t23-,24-/m0/s1
InChIKeyILHUGSXRANMEIC-ZEQRLZLVSA-N
XLogP4.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 50937917) is [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ILHUGSXRANMEIC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H23NO3/c1-22(2)23(3)12-13-24(22,14-20(23)26)21(27)28-19-10-8-18(9-11-19)17-6-4-16(15-25)5-7-17/h4-11H,12-14H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 50937917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).