3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione

C21H19ClO2 — CID 131731832

IUPAC3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(-c2ccc(Cl)cc2)ccc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C21H19ClO2/c1-12-10-14(13-4-7-17(22)8-5-13)6-9-18(12)19-20(23)15-2-3-16(11-15)21(19)24/h4-10,15-16,19H,2-3,11H2,1H3
InChIKeyXEJIWHPFVYEZMP-UHFFFAOYSA-N
MW338.83 g/mol
LogP4.97
Rot. Bonds2

About 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione

3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 131731832) has the molecular formula C21H19ClO2 and a molecular weight of 338.83 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID131731832
Molecular FormulaC21H19ClO2
Molecular Weight338.83 g/mol
Exact Mass338.11
IUPAC Name3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(-c2ccc(Cl)cc2)ccc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C21H19ClO2/c1-12-10-14(13-4-7-17(22)8-5-13)6-9-18(12)19-20(23)15-2-3-16(11-15)21(19)24/h4-10,15-16,19H,2-3,11H2,1H3
InChIKeyXEJIWHPFVYEZMP-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 131731832) is 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione is Cc1cc(-c2ccc(Cl)cc2)ccc1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is XEJIWHPFVYEZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO2/c1-12-10-14(13-4-7-17(22)8-5-13)6-9-18(12)19-20(23)15-2-3-16(11-15)21(19)24/h4-10,15-16,19H,2-3,11H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 338.83 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 131731832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).