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

C23H14ClFO3 — CID 129147426

IUPAC4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C23H14ClFO3/c1-2-11-3-4-12(14-6-5-13(24)10-16(14)25)9-15(11)19-22(26)20-17-7-8-18(28-17)21(20)23(19)27/h3-10,26H,2H2,1H3
InChIKeyWTVSSAIZYIODDF-UHFFFAOYSA-N
MW392.81 g/mol
LogP6.52
Rot. Bonds3

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

4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one (PubChem CID 129147426) has the molecular formula C23H14ClFO3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
PubChem CID129147426
Molecular FormulaC23H14ClFO3
Molecular Weight392.81 g/mol
Exact Mass392.06
IUPAC Name4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C23H14ClFO3/c1-2-11-3-4-12(14-6-5-13(24)10-16(14)25)9-15(11)19-22(26)20-17-7-8-18(28-17)21(20)23(19)27/h3-10,26H,2H2,1H3
InChIKeyWTVSSAIZYIODDF-UHFFFAOYSA-N
XLogP6.52
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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

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Related Compounds

Ethyl 2-(4-chlorophenyl)-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 145980212
1-(3-Chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
CID 11164484
1-(2-Chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
CID 11268614
6-Chloro-2-methyl-9-(5-methylfuran-2-yl)naphtho[2,3-b]furan
CID 11609070
(4-Chlorophenyl)-(5-fluoro-2-phenyl-1-benzofuran-3-yl)methanol
CID 46914657
4-Chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472525
2-(2-Chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 58472547
4-Chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472549
4-Chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid
CID 58472850
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
4-[5-(4-Chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,6,8-trien-3-one
CID 91030944
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one (CID 129147426) is 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one.
What is the SMILES notation for 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The canonical SMILES for 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)c2c(c3ccc2o3)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The InChIKey is WTVSSAIZYIODDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFO3/c1-2-11-3-4-12(14-6-5-13(24)10-16(14)25)9-15(11)19-22(26)20-17-7-8-18(28-17)21(20)23(19)27/h3-10,26H,2H2,1H3.
What are the key properties of 4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one has a molecular weight of 392.81 g/mol, XLogP of 6.52, 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-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one is sourced from PubChem (CID 129147426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).