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

C19H16ClN3O5 — CID 7789862

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C19H16ClN3O5/c1-27-16-7-6-11(8-14(16)20)21-17(24)10-28-18(25)9-15-12-4-2-3-5-13(12)19(26)23-22-15/h2-8H,9-10H2,1H3,(H,21,24)(H,23,26)
InChIKeyBEWBINDSNNBFNG-UHFFFAOYSA-N
MW401.81 g/mol
LogP2.31
Rot. Bonds6

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

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789862) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789862
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C19H16ClN3O5/c1-27-16-7-6-11(8-14(16)20)21-17(24)10-28-18(25)9-15-12-4-2-3-5-13(12)19(26)23-22-15/h2-8H,9-10H2,1H3,(H,21,24)(H,23,26)
InChIKeyBEWBINDSNNBFNG-UHFFFAOYSA-N
XLogP2.31
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251476
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982732
methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
CID 167776226
N-(3-acetamido-4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24668281
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523988
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590459
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731140

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789862) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is COc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is BEWBINDSNNBFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-27-16-7-6-11(8-14(16)20)21-17(24)10-28-18(25)9-15-12-4-2-3-5-13(12)19(26)23-22-15/h2-8H,9-10H2,1H3,(H,21,24)(H,23,26).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 401.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).