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

C24H21NO4 — CID 6576869

IUPAC[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[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=O
InChIInChI=1S/C24H21NO4/c1-22(2)23(3)12-13-24(22,20(27)19(23)26)21(28)29-18-10-8-17(9-11-18)16-6-4-15(14-25)5-7-16/h4-11H,12-13H2,1-3H3/t23-,24-/m0/s1
InChIKeyLYYBYAIJZIINMI-ZEQRLZLVSA-N
MW387.44 g/mol
LogP4.10
Rot. Bonds3

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

[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 6576869) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID6576869
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[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=O
InChIInChI=1S/C24H21NO4/c1-22(2)23(3)12-13-24(22,20(27)19(23)26)21(28)29-18-10-8-17(9-11-18)16-6-4-15(14-25)5-7-16/h4-11H,12-13H2,1-3H3/t23-,24-/m0/s1
InChIKeyLYYBYAIJZIINMI-ZEQRLZLVSA-N
XLogP4.10
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861679
[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 1178642
[4-(4-cyanophenyl)phenyl] (1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 50937917
(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
CID 18827369
(2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861680
[4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 18834749
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
(4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 3252138
(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129737
methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
CID 18827357
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861582

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 6576869) is [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[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=O.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is LYYBYAIJZIINMI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H21NO4/c1-22(2)23(3)12-13-24(22,20(27)19(23)26)21(28)29-18-10-8-17(9-11-18)16-6-4-15(14-25)5-7-16/h4-11H,12-13H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of [4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 4.10, 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-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 6576869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).