1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea

C22H14Cl2F2N4O2 — CID 69151493

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc2c(Cc3ccc(Cl)cc3Cl)n[nH]c(=O)c2c1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H14Cl2F2N4O2/c23-12-2-1-11(17(24)8-12)7-20-15-5-4-14(10-16(15)21(31)30-29-20)27-22(32)28-19-6-3-13(25)9-18(19)26/h1-6,8-10H,7H2,(H,30,31)(H2,27,28,32)
InChIKeyKAQGPLMEOZXGRG-UHFFFAOYSA-N
MW475.28 g/mol
LogP5.74
Rot. Bonds4

About 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea

1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 69151493) has the molecular formula C22H14Cl2F2N4O2 and a molecular weight of 475.28 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
PubChem CID69151493
Molecular FormulaC22H14Cl2F2N4O2
Molecular Weight475.28 g/mol
Exact Mass474.05
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc2c(Cc3ccc(Cl)cc3Cl)n[nH]c(=O)c2c1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H14Cl2F2N4O2/c23-12-2-1-11(17(24)8-12)7-20-15-5-4-14(10-16(15)21(31)30-29-20)27-22(32)28-19-6-3-13(25)9-18(19)26/h1-6,8-10H,7H2,(H,30,31)(H2,27,28,32)
InChIKeyKAQGPLMEOZXGRG-UHFFFAOYSA-N
XLogP5.74
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.28
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea (CID 69151493) is 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc2c(Cc3ccc(Cl)cc3Cl)n[nH]c(=O)c2c1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is KAQGPLMEOZXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F2N4O2/c23-12-2-1-11(17(24)8-12)7-20-15-5-4-14(10-16(15)21(31)30-29-20)27-22(32)28-19-6-3-13(25)9-18(19)26/h1-6,8-10H,7H2,(H,30,31)(H2,27,28,32).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 475.28 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 69151493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).