4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one

C18H15ClN2O — CID 15959119

IUPAC4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one
SMILESC=CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C18H15ClN2O/c1-2-11-21-18(22)16-6-4-3-5-15(16)17(20-21)12-13-7-9-14(19)10-8-13/h2-10H,1,11-12H2
InChIKeyOHEWOPKEAKDVRX-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.83
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one (PubChem CID 15959119) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one
PubChem CID15959119
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one
SMILESC=CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C18H15ClN2O/c1-2-11-21-18(22)16-6-4-3-5-15(16)17(20-21)12-13-7-9-14(19)10-8-13/h2-10H,1,11-12H2
InChIKeyOHEWOPKEAKDVRX-UHFFFAOYSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one (CID 15959119) is 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one is C=CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one?
The InChIKey is OHEWOPKEAKDVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-2-11-21-18(22)16-6-4-3-5-15(16)17(20-21)12-13-7-9-14(19)10-8-13/h2-10H,1,11-12H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one has a molecular weight of 310.78 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one is sourced from PubChem (CID 15959119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).