(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione

C23H20ClFO2 — CID 91111161

IUPAC(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1C(=O)C2=CC[C@@H](CC2)C1=O
InChIInChI=1S/C23H20ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3-4,8-12,15,21H,2,5-7H2,1H3/t15-,21?/m0/s1
InChIKeyHSSHPLUKMDYYGM-ZDGMYTEDSA-N
MW382.86 g/mol
LogP5.67
Rot. Bonds3

About (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione

(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione (PubChem CID 91111161) has the molecular formula C23H20ClFO2 and a molecular weight of 382.86 g/mol. Its IUPAC name is (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione
PubChem CID91111161
Molecular FormulaC23H20ClFO2
Molecular Weight382.86 g/mol
Exact Mass382.11
IUPAC Name(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1C(=O)C2=CC[C@@H](CC2)C1=O
InChIInChI=1S/C23H20ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3-4,8-12,15,21H,2,5-7H2,1H3/t15-,21?/m0/s1
InChIKeyHSSHPLUKMDYYGM-ZDGMYTEDSA-N
XLogP5.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.86
LogP ≤ 55.67
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 (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione?
The IUPAC name of (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione (CID 91111161) is (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione.
What is the SMILES notation for (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione?
The canonical SMILES for (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1C(=O)C2=CC[C@@H](CC2)C1=O.
What is the InChIKey of (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione?
The InChIKey is HSSHPLUKMDYYGM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C23H20ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3-4,8-12,15,21H,2,5-7H2,1H3/t15-,21?/m0/s1.
What are the key properties of (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione?
(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione has a molecular weight of 382.86 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione is sourced from PubChem (CID 91111161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).