1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one

C19H18N2O2 — CID 66571867

IUPAC1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1N=Cc2ccccc2C1Cc1ccc(OC)cc1
InChIInChI=1S/C19H18N2O2/c1-3-19(22)21-18(12-14-8-10-16(23-2)11-9-14)17-7-5-4-6-15(17)13-20-21/h3-11,13,18H,1,12H2,2H3
InChIKeyNWKHEDOZOCJSAN-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.34
Rot. Bonds4

About 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one

1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 66571867) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one
PubChem CID66571867
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1N=Cc2ccccc2C1Cc1ccc(OC)cc1
InChIInChI=1S/C19H18N2O2/c1-3-19(22)21-18(12-14-8-10-16(23-2)11-9-14)17-7-5-4-6-15(17)13-20-21/h3-11,13,18H,1,12H2,2H3
InChIKeyNWKHEDOZOCJSAN-UHFFFAOYSA-N
XLogP3.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one (CID 66571867) is 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one is C=CC(=O)N1N=Cc2ccccc2C1Cc1ccc(OC)cc1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one?
The InChIKey is NWKHEDOZOCJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-3-19(22)21-18(12-14-8-10-16(23-2)11-9-14)17-7-5-4-6-15(17)13-20-21/h3-11,13,18H,1,12H2,2H3.
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one?
1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 66571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).