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

C22H14Cl3FN4O2 — CID 10117340

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1
InChIInChI=1S/C22H14Cl3FN4O2/c23-16-6-3-13(10-18(16)25)28-22(32)27-12-2-4-14-15(9-12)21(31)30-29-20(14)8-11-1-5-17(24)19(26)7-11/h1-7,9-10H,8H2,(H,30,31)(H2,27,28,32)
InChIKeyFOLMXSHFTOFXDY-UHFFFAOYSA-N
MW491.74 g/mol
LogP6.26
Rot. Bonds4

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

1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 10117340) has the molecular formula C22H14Cl3FN4O2 and a molecular weight of 491.74 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
PubChem CID10117340
Molecular FormulaC22H14Cl3FN4O2
Molecular Weight491.74 g/mol
Exact Mass490.02
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1
InChIInChI=1S/C22H14Cl3FN4O2/c23-16-6-3-13(10-18(16)25)28-22(32)27-12-2-4-14-15(9-12)21(31)30-29-20(14)8-11-1-5-17(24)19(26)7-11/h1-7,9-10H,8H2,(H,30,31)(H2,27,28,32)
InChIKeyFOLMXSHFTOFXDY-UHFFFAOYSA-N
XLogP6.26
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea (CID 10117340) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is FOLMXSHFTOFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3FN4O2/c23-16-6-3-13(10-18(16)25)28-22(32)27-12-2-4-14-15(9-12)21(31)30-29-20(14)8-11-1-5-17(24)19(26)7-11/h1-7,9-10H,8H2,(H,30,31)(H2,27,28,32).
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea?
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 491.74 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 10117340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).