(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione

C21H18ClFO2 — CID 91574456

IUPAC(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H18ClFO2/c1-11-2-3-12(13-6-7-17(22)18(23)10-13)9-16(11)19-20(24)14-4-5-15(8-14)21(19)25/h2-3,6-7,9-10,14-15,19H,4-5,8H2,1H3/t14-,15+,19?
InChIKeyOUYSOZHYBRPQFX-RTHVDDQRSA-N
MW356.82 g/mol
LogP5.11
Rot. Bonds2

About (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91574456) has the molecular formula C21H18ClFO2 and a molecular weight of 356.82 g/mol. Its IUPAC name is (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91574456
Molecular FormulaC21H18ClFO2
Molecular Weight356.82 g/mol
Exact Mass356.10
IUPAC Name(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H18ClFO2/c1-11-2-3-12(13-6-7-17(22)18(23)10-13)9-16(11)19-20(24)14-4-5-15(8-14)21(19)25/h2-3,6-7,9-10,14-15,19H,4-5,8H2,1H3/t14-,15+,19?
InChIKeyOUYSOZHYBRPQFX-RTHVDDQRSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.82
LogP ≤ 55.11
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 (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91574456) is (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione is Cc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is OUYSOZHYBRPQFX-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H18ClFO2/c1-11-2-3-12(13-6-7-17(22)18(23)10-13)9-16(11)19-20(24)14-4-5-15(8-14)21(19)25/h2-3,6-7,9-10,14-15,19H,4-5,8H2,1H3/t14-,15+,19?.
What are the key properties of (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 356.82 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91574456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).