3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione

C21H18ClFO3 — CID 53357223

IUPAC3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1C(=O)OC2(CCCC2)C1=O
InChIInChI=1S/C21H18ClFO3/c1-12-4-5-13(14-6-7-17(23)16(22)11-14)10-15(12)18-19(24)21(26-20(18)25)8-2-3-9-21/h4-7,10-11,18H,2-3,8-9H2,1H3
InChIKeyWNLCAJCOUDTDKF-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.98
Rot. Bonds2

About 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione

3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione (PubChem CID 53357223) has the molecular formula C21H18ClFO3 and a molecular weight of 372.82 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione
PubChem CID53357223
Molecular FormulaC21H18ClFO3
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Name3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1C(=O)OC2(CCCC2)C1=O
InChIInChI=1S/C21H18ClFO3/c1-12-4-5-13(14-6-7-17(23)16(22)11-14)10-15(12)18-19(24)21(26-20(18)25)8-2-3-9-21/h4-7,10-11,18H,2-3,8-9H2,1H3
InChIKeyWNLCAJCOUDTDKF-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione (CID 53357223) is 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione is Cc1ccc(-c2ccc(F)c(Cl)c2)cc1C1C(=O)OC2(CCCC2)C1=O.
What is the InChIKey of 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione?
The InChIKey is WNLCAJCOUDTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO3/c1-12-4-5-13(14-6-7-17(23)16(22)11-14)10-15(12)18-19(24)21(26-20(18)25)8-2-3-9-21/h4-7,10-11,18H,2-3,8-9H2,1H3.
What are the key properties of 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione?
3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione has a molecular weight of 372.82 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-1-oxaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 53357223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).