4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C49H51Cl2FO6 — CID 159552009

IUPAC4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O.Cc1ccc(-c2ccc(C3CC3)c(C3C(=O)C(C)(C)OC(C)(C)C3=O)c2)c(Cl)c1
InChIInChI=1S/C25H27ClO3.C24H24ClFO3/c1-14-6-10-18(20(26)12-14)16-9-11-17(15-7-8-15)19(13-16)21-22(27)24(2,3)29-25(4,5)23(21)28;1-23(2)21(27)20(22(28)24(3,4)29-23)18-11-14(7-9-16(18)13-5-6-13)17-10-8-15(25)12-19(17)26/h6,9-13,15,21H,7-8H2,1-5H3;7-13,27H,5-6H2,1-4H3
InChIKeyMFMYHFOHMBPXGE-UHFFFAOYSA-N
MW825.84 g/mol
LogP12.45
Rot. Bonds6

About 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 159552009) has the molecular formula C49H51Cl2FO6 and a molecular weight of 825.84 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID159552009
Molecular FormulaC49H51Cl2FO6
Molecular Weight825.84 g/mol
Exact Mass824.30
IUPAC Name4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O.Cc1ccc(-c2ccc(C3CC3)c(C3C(=O)C(C)(C)OC(C)(C)C3=O)c2)c(Cl)c1
InChIInChI=1S/C25H27ClO3.C24H24ClFO3/c1-14-6-10-18(20(26)12-14)16-9-11-17(15-7-8-15)19(13-16)21-22(27)24(2,3)29-25(4,5)23(21)28;1-23(2)21(27)20(22(28)24(3,4)29-23)18-11-14(7-9-16(18)13-5-6-13)17-10-8-15(25)12-19(17)26/h6,9-13,15,21H,7-8H2,1-5H3;7-13,27H,5-6H2,1-4H3
InChIKeyMFMYHFOHMBPXGE-UHFFFAOYSA-N
XLogP12.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.84
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 159552009) is 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CC1(C)OC(C)(C)C(O)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O.Cc1ccc(-c2ccc(C3CC3)c(C3C(=O)C(C)(C)OC(C)(C)C3=O)c2)c(Cl)c1.
What is the InChIKey of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is MFMYHFOHMBPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO3.C24H24ClFO3/c1-14-6-10-18(20(26)12-14)16-9-11-17(15-7-8-15)19(13-16)21-22(27)24(2,3)29-25(4,5)23(21)28;1-23(2)21(27)20(22(28)24(3,4)29-23)18-11-14(7-9-16(18)13-5-6-13)17-10-8-15(25)12-19(17)26/h6,9-13,15,21H,7-8H2,1-5H3;7-13,27H,5-6H2,1-4H3.
What are the key properties of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 825.84 g/mol, XLogP of 12.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 159552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).