4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one

C19H13ClN2O2 — CID 3573346

IUPAC4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(-c3ccccc3Cl)o2)c2ccccc12
InChIInChI=1S/C19H13ClN2O2/c20-16-8-4-3-7-15(16)18-10-9-12(24-18)11-17-13-5-1-2-6-14(13)19(23)22-21-17/h1-10H,11H2,(H,22,23)
InChIKeyBGGXKJVLSGUKJU-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.43
Rot. Bonds3

About 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one

4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one (PubChem CID 3573346) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one
PubChem CID3573346
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(-c3ccccc3Cl)o2)c2ccccc12
InChIInChI=1S/C19H13ClN2O2/c20-16-8-4-3-7-15(16)18-10-9-12(24-18)11-17-13-5-1-2-6-14(13)19(23)22-21-17/h1-10H,11H2,(H,22,23)
InChIKeyBGGXKJVLSGUKJU-UHFFFAOYSA-N
XLogP4.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one (CID 3573346) is 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(-c3ccccc3Cl)o2)c2ccccc12.
What is the InChIKey of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is BGGXKJVLSGUKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-16-8-4-3-7-15(16)18-10-9-12(24-18)11-17-13-5-1-2-6-14(13)19(23)22-21-17/h1-10H,11H2,(H,22,23).
What are the key properties of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one?
4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 336.78 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3573346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).