[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C18H13ClFN3O4 — CID 7251476

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H13ClFN3O4/c19-13-7-10(5-6-14(13)20)21-16(24)9-27-17(25)8-15-11-3-1-2-4-12(11)18(26)23-22-15/h1-7H,8-9H2,(H,21,24)(H,23,26)
InChIKeyOUKRWTXLCDBKGN-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.44
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251476) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251476
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H13ClFN3O4/c19-13-7-10(5-6-14(13)20)21-16(24)9-27-17(25)8-15-11-3-1-2-4-12(11)18(26)23-22-15/h1-7H,8-9H2,(H,21,24)(H,23,26)
InChIKeyOUKRWTXLCDBKGN-UHFFFAOYSA-N
XLogP2.44
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate with MolForge

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789862
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
CID 167776226
(2-chloro-6-fluorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251468
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
N-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 7901318
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7542347
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251476) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is OUKRWTXLCDBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c19-13-7-10(5-6-14(13)20)21-16(24)9-27-17(25)8-15-11-3-1-2-4-12(11)18(26)23-22-15/h1-7H,8-9H2,(H,21,24)(H,23,26).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 389.77 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).