3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C27H35ClO2 — CID 5249189

IUPAC3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(C(c3ccc(Cl)cc3)C3C(=O)C4(C)CCC3C4(C)C)C1=O)C2(C)C
InChIInChI=1S/C27H35ClO2/c1-24(2)17-11-13-26(24,5)22(29)20(17)19(15-7-9-16(28)10-8-15)21-18-12-14-27(6,23(21)30)25(18,3)4/h7-10,17-21H,11-14H2,1-6H3
InChIKeyTVZYFLURYJUNQL-UHFFFAOYSA-N
MW427.03 g/mol
LogP6.71
Rot. Bonds3

About 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 5249189) has the molecular formula C27H35ClO2 and a molecular weight of 427.03 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID5249189
Molecular FormulaC27H35ClO2
Molecular Weight427.03 g/mol
Exact Mass426.23
IUPAC Name3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(C(c3ccc(Cl)cc3)C3C(=O)C4(C)CCC3C4(C)C)C1=O)C2(C)C
InChIInChI=1S/C27H35ClO2/c1-24(2)17-11-13-26(24,5)22(29)20(17)19(15-7-9-16(28)10-8-15)21-18-12-14-27(6,23(21)30)25(18,3)4/h7-10,17-21H,11-14H2,1-6H3
InChIKeyTVZYFLURYJUNQL-UHFFFAOYSA-N
XLogP6.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 5249189) is 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(C(c3ccc(Cl)cc3)C3C(=O)C4(C)CCC3C4(C)C)C1=O)C2(C)C.
What is the InChIKey of 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is TVZYFLURYJUNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClO2/c1-24(2)17-11-13-26(24,5)22(29)20(17)19(15-7-9-16(28)10-8-15)21-18-12-14-27(6,23(21)30)25(18,3)4/h7-10,17-21H,11-14H2,1-6H3.
What are the key properties of 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 427.03 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 5249189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).