4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione

C23H14ClFO3 — CID 90850726

IUPAC4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione
SMILESCc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C23H14ClFO3/c1-10-7-13(12-3-4-15(25)14(24)9-12)8-11(2)18(10)21-22(26)19-16-5-6-17(28-16)20(19)23(21)27/h3-9,21H,1-2H3
InChIKeyCIEVCQUAWZGRME-UHFFFAOYSA-N
MW392.81 g/mol
LogP6.11
Rot. Bonds2

About 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione

4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione (PubChem CID 90850726) has the molecular formula C23H14ClFO3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione
PubChem CID90850726
Molecular FormulaC23H14ClFO3
Molecular Weight392.81 g/mol
Exact Mass392.06
IUPAC Name4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione
SMILESCc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C23H14ClFO3/c1-10-7-13(12-3-4-15(25)14(24)9-12)8-11(2)18(10)21-22(26)19-16-5-6-17(28-16)20(19)23(21)27/h3-9,21H,1-2H3
InChIKeyCIEVCQUAWZGRME-UHFFFAOYSA-N
XLogP6.11
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione?
The IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione (CID 90850726) is 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione.
What is the SMILES notation for 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione?
The canonical SMILES for 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione is Cc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)c2c(c3ccc2o3)C1=O.
What is the InChIKey of 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione?
The InChIKey is CIEVCQUAWZGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFO3/c1-10-7-13(12-3-4-15(25)14(24)9-12)8-11(2)18(10)21-22(26)19-16-5-6-17(28-16)20(19)23(21)27/h3-9,21H,1-2H3.
What are the key properties of 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione?
4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione has a molecular weight of 392.81 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-triene-3,5-dione is sourced from PubChem (CID 90850726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).