2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one

C17H14ClFN2O2 — CID 14330090

IUPAC2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
SMILESC#CCOc1cc(-n2ncc3c(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H14ClFN2O2/c1-2-7-23-16-9-15(14(19)8-13(16)18)21-17(22)12-6-4-3-5-11(12)10-20-21/h1,8-10H,3-7H2
InChIKeyCJOSYNIHPOWVSY-UHFFFAOYSA-N
MW332.76 g/mol
LogP2.92
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one

2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 14330090) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID14330090
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
SMILESC#CCOc1cc(-n2ncc3c(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H14ClFN2O2/c1-2-7-23-16-9-15(14(19)8-13(16)18)21-17(22)12-6-4-3-5-11(12)10-20-21/h1,8-10H,3-7H2
InChIKeyCJOSYNIHPOWVSY-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one (CID 14330090) is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one is C#CCOc1cc(-n2ncc3c(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is CJOSYNIHPOWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-2-7-23-16-9-15(14(19)8-13(16)18)21-17(22)12-6-4-3-5-11(12)10-20-21/h1,8-10H,3-7H2.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 332.76 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 14330090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).