(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione

C19H16ClFO3 — CID 139394312

IUPAC(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
SMILESCOc1cc(-c2ccc(Cl)cc2)cc(F)c1C1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C19H16ClFO3/c1-10-7-15(22)18(19(10)23)17-14(21)8-12(9-16(17)24-2)11-3-5-13(20)6-4-11/h3-6,8-10,18H,7H2,1-2H3/t10-,18?/m1/s1
InChIKeyJXOGXRTYRDZRGC-DMPGVRBJSA-N
MW346.79 g/mol
LogP4.42
Rot. Bonds3

About (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione

(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione (PubChem CID 139394312) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
PubChem CID139394312
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
SMILESCOc1cc(-c2ccc(Cl)cc2)cc(F)c1C1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C19H16ClFO3/c1-10-7-15(22)18(19(10)23)17-14(21)8-12(9-16(17)24-2)11-3-5-13(20)6-4-11/h3-6,8-10,18H,7H2,1-2H3/t10-,18?/m1/s1
InChIKeyJXOGXRTYRDZRGC-DMPGVRBJSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The IUPAC name of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione (CID 139394312) is (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione.
What is the SMILES notation for (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The canonical SMILES for (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione is COc1cc(-c2ccc(Cl)cc2)cc(F)c1C1C(=O)C[C@@H](C)C1=O.
What is the InChIKey of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The InChIKey is JXOGXRTYRDZRGC-DMPGVRBJSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-10-7-15(22)18(19(10)23)17-14(21)8-12(9-16(17)24-2)11-3-5-13(20)6-4-11/h3-6,8-10,18H,7H2,1-2H3/t10-,18?/m1/s1.
What are the key properties of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione has a molecular weight of 346.79 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione is sourced from PubChem (CID 139394312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).