(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione

C19H15ClF2O3 — CID 139394302

IUPAC(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
SMILESCOc1cc(-c2ccc(F)cc2F)cc(Cl)c1C1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C19H15ClF2O3/c1-9-5-15(23)18(19(9)24)17-13(20)6-10(7-16(17)25-2)12-4-3-11(21)8-14(12)22/h3-4,6-9,18H,5H2,1-2H3/t9-,18?/m1/s1
InChIKeyMBBNXXQGLUJGRU-XSOCLTCRSA-N
MW364.78 g/mol
LogP4.56
Rot. Bonds3

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

(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione (PubChem CID 139394302) has the molecular formula C19H15ClF2O3 and a molecular weight of 364.78 g/mol. Its IUPAC name is (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
PubChem CID139394302
Molecular FormulaC19H15ClF2O3
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
SMILESCOc1cc(-c2ccc(F)cc2F)cc(Cl)c1C1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C19H15ClF2O3/c1-9-5-15(23)18(19(9)24)17-13(20)6-10(7-16(17)25-2)12-4-3-11(21)8-14(12)22/h3-4,6-9,18H,5H2,1-2H3/t9-,18?/m1/s1
InChIKeyMBBNXXQGLUJGRU-XSOCLTCRSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.56
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-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The IUPAC name of (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione (CID 139394302) is (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione.
What is the SMILES notation for (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The canonical SMILES for (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione is COc1cc(-c2ccc(F)cc2F)cc(Cl)c1C1C(=O)C[C@@H](C)C1=O.
What is the InChIKey of (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The InChIKey is MBBNXXQGLUJGRU-XSOCLTCRSA-N. The full InChI is InChI=1S/C19H15ClF2O3/c1-9-5-15(23)18(19(9)24)17-13(20)6-10(7-16(17)25-2)12-4-3-11(21)8-14(12)22/h3-4,6-9,18H,5H2,1-2H3/t9-,18?/m1/s1.
What are the key properties of (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione has a molecular weight of 364.78 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione is sourced from PubChem (CID 139394302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).