4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one

C23H16ClFO3 — CID 91176774

IUPAC4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)c2c(c3ccc2o3)C1O
InChIInChI=1S/C23H16ClFO3/c1-2-11-3-4-12(13-5-6-15(24)16(25)10-13)9-14(11)19-22(26)20-17-7-8-18(28-17)21(20)23(19)27/h3-10,19,22,26H,2H2,1H3
InChIKeyGXUWNJBFLWMIRV-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.91
Rot. Bonds3

About 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one

4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one (PubChem CID 91176774) has the molecular formula C23H16ClFO3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one
PubChem CID91176774
Molecular FormulaC23H16ClFO3
Molecular Weight394.83 g/mol
Exact Mass394.08
IUPAC Name4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)c2c(c3ccc2o3)C1O
InChIInChI=1S/C23H16ClFO3/c1-2-11-3-4-12(13-5-6-15(24)16(25)10-13)9-14(11)19-22(26)20-17-7-8-18(28-17)21(20)23(19)27/h3-10,19,22,26H,2H2,1H3
InChIKeyGXUWNJBFLWMIRV-UHFFFAOYSA-N
XLogP5.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one?
The IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one (CID 91176774) is 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one.
What is the SMILES notation for 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one?
The canonical SMILES for 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one is CCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)c2c(c3ccc2o3)C1O.
What is the InChIKey of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one?
The InChIKey is GXUWNJBFLWMIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFO3/c1-2-11-3-4-12(13-5-6-15(24)16(25)10-13)9-14(11)19-22(26)20-17-7-8-18(28-17)21(20)23(19)27/h3-10,19,22,26H,2H2,1H3.
What are the key properties of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one?
4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one has a molecular weight of 394.83 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one is sourced from PubChem (CID 91176774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).