3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide

C23H18ClN3O3 — CID 22330717

IUPAC3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H18ClN3O3/c1-30-20-9-5-2-6-15(20)14-25-22(28)21-18-7-3-4-8-19(18)23(29)27(26-21)17-12-10-16(24)11-13-17/h2-13H,14H2,1H3,(H,25,28)
InChIKeyCERKQKCUFQTJBP-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.98
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide

3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22330717) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide
PubChem CID22330717
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H18ClN3O3/c1-30-20-9-5-2-6-15(20)14-25-22(28)21-18-7-3-4-8-19(18)23(29)27(26-21)17-12-10-16(24)11-13-17/h2-13H,14H2,1H3,(H,25,28)
InChIKeyCERKQKCUFQTJBP-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide (CID 22330717) is 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide is COc1ccccc1CNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is CERKQKCUFQTJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-30-20-9-5-2-6-15(20)14-25-22(28)21-18-7-3-4-8-19(18)23(29)27(26-21)17-12-10-16(24)11-13-17/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide?
3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22330717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).