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

C20H17ClF2O3 — CID 139394336

IUPAC2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione
SMILESCCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3F)cc2OC)C1=O
InChIInChI=1S/C20H17ClF2O3/c1-3-10-7-16(24)19(20(10)25)18-14(21)6-11(8-17(18)26-2)13-5-4-12(22)9-15(13)23/h4-6,8-10,19H,3,7H2,1-2H3
InChIKeyIOUJPIFFILLJOC-UHFFFAOYSA-N
MW378.80 g/mol
LogP4.95
Rot. Bonds4

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

2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione (PubChem CID 139394336) has the molecular formula C20H17ClF2O3 and a molecular weight of 378.80 g/mol. Its IUPAC name is 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione
PubChem CID139394336
Molecular FormulaC20H17ClF2O3
Molecular Weight378.80 g/mol
Exact Mass378.08
IUPAC Name2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione
SMILESCCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3F)cc2OC)C1=O
InChIInChI=1S/C20H17ClF2O3/c1-3-10-7-16(24)19(20(10)25)18-14(21)6-11(8-17(18)26-2)13-5-4-12(22)9-15(13)23/h4-6,8-10,19H,3,7H2,1-2H3
InChIKeyIOUJPIFFILLJOC-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 54.95
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 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione (CID 139394336) is 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione is CCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3F)cc2OC)C1=O.
What is the InChIKey of 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione?
The InChIKey is IOUJPIFFILLJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2O3/c1-3-10-7-16(24)19(20(10)25)18-14(21)6-11(8-17(18)26-2)13-5-4-12(22)9-15(13)23/h4-6,8-10,19H,3,7H2,1-2H3.
What are the key properties of 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione?
2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione has a molecular weight of 378.80 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione is sourced from PubChem (CID 139394336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).