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

C19H15ClF2O3 — CID 139394332

IUPAC(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
SMILESCOc1cc(-c2ccc(F)c(F)c2)cc(Cl)c1C1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C19H15ClF2O3/c1-9-5-15(23)18(19(9)24)17-12(20)6-11(8-16(17)25-2)10-3-4-13(21)14(22)7-10/h3-4,6-9,18H,5H2,1-2H3/t9-,18?/m1/s1
InChIKeyDCLIFMRKPNPZJF-XSOCLTCRSA-N
MW364.78 g/mol
LogP4.56
Rot. Bonds3

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

(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione (PubChem CID 139394332) has the molecular formula C19H15ClF2O3 and a molecular weight of 364.78 g/mol. Its IUPAC name is (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
PubChem CID139394332
Molecular FormulaC19H15ClF2O3
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
SMILESCOc1cc(-c2ccc(F)c(F)c2)cc(Cl)c1C1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C19H15ClF2O3/c1-9-5-15(23)18(19(9)24)17-12(20)6-11(8-16(17)25-2)10-3-4-13(21)14(22)7-10/h3-4,6-9,18H,5H2,1-2H3/t9-,18?/m1/s1
InChIKeyDCLIFMRKPNPZJF-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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Related Compounds

2-[4-(2-Chloro-4-fluorophenyl)-3-methoxyphenyl]propanal
CID 21320551
1-[4-(2-Chloro-4-fluorophenyl)-3-methoxyphenyl]ethanone
CID 21320554
1-[4-(4-Chloro-2-fluorophenyl)-3-methoxyphenyl]ethanone
CID 21412656
2-[4-(4-Chloro-2-fluorophenyl)-3-methoxyphenyl]propanal
CID 21412658
Methyl 2-[2-chloro-4-methyl-6-(trifluoromethoxy)phenyl]acetate
CID 58052033
(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one
CID 71157541
2-[2-Chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 86291482
3-[2-Chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90239256
2-Chloro-6-ethoxy-4'-fluorobiphenyl-4-carbaldehyde
CID 90423669
Ethyl 2-chloro-6-ethoxy-4'-fluorobiphenyl-4-carboxylate
CID 90423752
2-[5-[3-Chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione
CID 91083892
2-(3-Chloro-4-fluorophenyl)-2-(2,5-dimethoxyphenyl)acetaldehyde
CID 117763316

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The IUPAC name of (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione (CID 139394332) is (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione.
What is the SMILES notation for (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The canonical SMILES for (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione is COc1cc(-c2ccc(F)c(F)c2)cc(Cl)c1C1C(=O)C[C@@H](C)C1=O.
What is the InChIKey of (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
The InChIKey is DCLIFMRKPNPZJF-XSOCLTCRSA-N. The full InChI is InChI=1S/C19H15ClF2O3/c1-9-5-15(23)18(19(9)24)17-12(20)6-11(8-16(17)25-2)10-3-4-13(21)14(22)7-10/h3-4,6-9,18H,5H2,1-2H3/t9-,18?/m1/s1.
What are the key properties of (4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione?
(4R)-2-[2-chloro-4-(3,4-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-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione is sourced from PubChem (CID 139394332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).