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

C21H15ClF2O3 — CID 86291482

IUPAC2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3F)cc2OC)C1=O
InChIInChI=1S/C21H15ClF2O3/c1-3-4-11-8-17(25)20(21(11)26)19-15(22)7-12(9-18(19)27-2)14-6-5-13(23)10-16(14)24/h1,5-7,9-11,20H,4,8H2,2H3
InChIKeyJUDLFBPTDXSXNJ-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.56
Rot. Bonds4

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

2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 86291482) has the molecular formula C21H15ClF2O3 and a molecular weight of 388.80 g/mol. Its IUPAC name is 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
PubChem CID86291482
Molecular FormulaC21H15ClF2O3
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3F)cc2OC)C1=O
InChIInChI=1S/C21H15ClF2O3/c1-3-4-11-8-17(25)20(21(11)26)19-15(22)7-12(9-18(19)27-2)14-6-5-13(23)10-16(14)24/h1,5-7,9-11,20H,4,8H2,2H3
InChIKeyJUDLFBPTDXSXNJ-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione (CID 86291482) is 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione is C#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-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is JUDLFBPTDXSXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2O3/c1-3-4-11-8-17(25)20(21(11)26)19-15(22)7-12(9-18(19)27-2)14-6-5-13(23)10-16(14)24/h1,5-7,9-11,20H,4,8H2,2H3.
What are the key properties of 2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 388.80 g/mol, XLogP of 4.56, 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-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 86291482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).