2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one

C20H17ClFNO2 — CID 135234484

IUPAC2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one
SMILESC#CCC1CC(O)C(c2cc(-c3ncc(Cl)cc3F)ccc2C)C1=O
InChIInChI=1S/C20H17ClFNO2/c1-3-4-13-8-17(24)18(20(13)25)15-7-12(6-5-11(15)2)19-16(22)9-14(21)10-23-19/h1,5-7,9-10,13,17-18,24H,4,8H2,2H3
InChIKeyXIMRHIGSPXXNFA-UHFFFAOYSA-N
MW357.81 g/mol
LogP3.91
Rot. Bonds3

About 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one

2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one (PubChem CID 135234484) has the molecular formula C20H17ClFNO2 and a molecular weight of 357.81 g/mol. Its IUPAC name is 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one.

Molecular Properties

Compound Name2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one
PubChem CID135234484
Molecular FormulaC20H17ClFNO2
Molecular Weight357.81 g/mol
Exact Mass357.09
IUPAC Name2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one
SMILESC#CCC1CC(O)C(c2cc(-c3ncc(Cl)cc3F)ccc2C)C1=O
InChIInChI=1S/C20H17ClFNO2/c1-3-4-13-8-17(24)18(20(13)25)15-7-12(6-5-11(15)2)19-16(22)9-14(21)10-23-19/h1,5-7,9-10,13,17-18,24H,4,8H2,2H3
InChIKeyXIMRHIGSPXXNFA-UHFFFAOYSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one?
The IUPAC name of 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one (CID 135234484) is 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one.
What is the SMILES notation for 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one?
The canonical SMILES for 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one is C#CCC1CC(O)C(c2cc(-c3ncc(Cl)cc3F)ccc2C)C1=O.
What is the InChIKey of 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one?
The InChIKey is XIMRHIGSPXXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2/c1-3-4-13-8-17(24)18(20(13)25)15-7-12(6-5-11(15)2)19-16(22)9-14(21)10-23-19/h1,5-7,9-10,13,17-18,24H,4,8H2,2H3.
What are the key properties of 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one?
2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one has a molecular weight of 357.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-methylphenyl]-3-hydroxy-5-prop-2-ynylcyclopentan-1-one is sourced from PubChem (CID 135234484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).