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

C21H15ClF2O3 — CID 121322560

IUPAC2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)c(F)c3)cc2OC)C1=O
InChIInChI=1S/C21H15ClF2O3/c1-3-4-12-9-17(25)20(21(12)26)19-14(22)7-13(10-18(19)27-2)11-5-6-15(23)16(24)8-11/h1,5-8,10,12,20H,4,9H2,2H3
InChIKeyWCWGSNYIANNYBD-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.56
Rot. Bonds4

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

2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 121322560) has the molecular formula C21H15ClF2O3 and a molecular weight of 388.80 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
PubChem CID121322560
Molecular FormulaC21H15ClF2O3
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)c(F)c3)cc2OC)C1=O
InChIInChI=1S/C21H15ClF2O3/c1-3-4-12-9-17(25)20(21(12)26)19-14(22)7-13(10-18(19)27-2)11-5-6-15(23)16(24)8-11/h1,5-8,10,12,20H,4,9H2,2H3
InChIKeyWCWGSNYIANNYBD-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione (CID 121322560) is 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione is C#CCC1CC(=O)C(c2c(Cl)cc(-c3ccc(F)c(F)c3)cc2OC)C1=O.
What is the InChIKey of 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is WCWGSNYIANNYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2O3/c1-3-4-12-9-17(25)20(21(12)26)19-14(22)7-13(10-18(19)27-2)11-5-6-15(23)16(24)8-11/h1,5-8,10,12,20H,4,9H2,2H3.
What are the key properties of 2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
2-[2-chloro-4-(3,4-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-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 121322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).