1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea

C22H15Cl3N4O2 — CID 69151484

IUPAC1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccc(Cl)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C22H15Cl3N4O2/c23-13-3-1-12(2-4-13)9-20-16-7-5-14(10-17(16)21(30)29-28-20)26-22(31)27-15-6-8-18(24)19(25)11-15/h1-8,10-11H,9H2,(H,29,30)(H2,26,27,31)
InChIKeyNNYWEQYKRIPCJF-UHFFFAOYSA-N
MW473.75 g/mol
LogP6.12
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea

1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 69151484) has the molecular formula C22H15Cl3N4O2 and a molecular weight of 473.75 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
PubChem CID69151484
Molecular FormulaC22H15Cl3N4O2
Molecular Weight473.75 g/mol
Exact Mass472.03
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccc(Cl)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C22H15Cl3N4O2/c23-13-3-1-12(2-4-13)9-20-16-7-5-14(10-17(16)21(30)29-28-20)26-22(31)27-15-6-8-18(24)19(25)11-15/h1-8,10-11H,9H2,(H,29,30)(H2,26,27,31)
InChIKeyNNYWEQYKRIPCJF-UHFFFAOYSA-N
XLogP6.12
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea (CID 69151484) is 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccc(Cl)cc3)n[nH]c(=O)c2c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is NNYWEQYKRIPCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4O2/c23-13-3-1-12(2-4-13)9-20-16-7-5-14(10-17(16)21(30)29-28-20)26-22(31)27-15-6-8-18(24)19(25)11-15/h1-8,10-11H,9H2,(H,29,30)(H2,26,27,31).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 473.75 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 69151484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).