2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione

C19H12Cl2FNO2 — CID 121322557

IUPAC2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)C(c2c(F)cc(-c3ccc(Cl)cn3)cc2Cl)C1=O
InChIInChI=1S/C19H12Cl2FNO2/c1-2-3-10-8-16(24)18(19(10)25)17-13(21)6-11(7-14(17)22)15-5-4-12(20)9-23-15/h1,4-7,9-10,18H,3,8H2
InChIKeyFNCVSVFFYVCTCD-UHFFFAOYSA-N
MW376.21 g/mol
LogP4.46
Rot. Bonds3

About 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione

2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 121322557) has the molecular formula C19H12Cl2FNO2 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione
PubChem CID121322557
Molecular FormulaC19H12Cl2FNO2
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)C(c2c(F)cc(-c3ccc(Cl)cn3)cc2Cl)C1=O
InChIInChI=1S/C19H12Cl2FNO2/c1-2-3-10-8-16(24)18(19(10)25)17-13(21)6-11(7-14(17)22)15-5-4-12(20)9-23-15/h1,4-7,9-10,18H,3,8H2
InChIKeyFNCVSVFFYVCTCD-UHFFFAOYSA-N
XLogP4.46
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.46
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-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione (CID 121322557) is 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione is C#CCC1CC(=O)C(c2c(F)cc(-c3ccc(Cl)cn3)cc2Cl)C1=O.
What is the InChIKey of 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is FNCVSVFFYVCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FNO2/c1-2-3-10-8-16(24)18(19(10)25)17-13(21)6-11(7-14(17)22)15-5-4-12(20)9-23-15/h1,4-7,9-10,18H,3,8H2.
What are the key properties of 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 121322557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).