4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H24ClFO4 — CID 58061047

IUPAC4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C24H24ClFO4/c1-23(2)21(27)20(22(28)24(3,4)30-23)17-12-15(8-9-16(17)13-5-6-13)29-19-10-7-14(25)11-18(19)26/h7-13,27H,5-6H2,1-4H3
InChIKeyGVSYDXYBYKBXBW-UHFFFAOYSA-N
MW430.90 g/mol
LogP6.57
Rot. Bonds4

About 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061047) has the molecular formula C24H24ClFO4 and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061047
Molecular FormulaC24H24ClFO4
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C24H24ClFO4/c1-23(2)21(27)20(22(28)24(3,4)30-23)17-12-15(8-9-16(17)13-5-6-13)29-19-10-7-14(25)11-18(19)26/h7-13,27H,5-6H2,1-4H3
InChIKeyGVSYDXYBYKBXBW-UHFFFAOYSA-N
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061047) is 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Cl)cc3F)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is GVSYDXYBYKBXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO4/c1-23(2)21(27)20(22(28)24(3,4)30-23)17-12-15(8-9-16(17)13-5-6-13)29-19-10-7-14(25)11-18(19)26/h7-13,27H,5-6H2,1-4H3.
What are the key properties of 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 430.90 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-fluorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).