methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate

C18H14ClN3O4 — CID 167776226

IUPACmethyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C18H14ClN3O4/c1-26-18(25)13-7-6-10(8-14(13)19)20-16(23)9-15-11-4-2-3-5-12(11)17(24)22-21-15/h2-8H,9H2,1H3,(H,20,23)(H,22,24)
InChIKeyNWJSGBSNCXYMGQ-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate

methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate (PubChem CID 167776226) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
PubChem CID167776226
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C18H14ClN3O4/c1-26-18(25)13-7-6-10(8-14(13)19)20-16(23)9-15-11-4-2-3-5-12(11)17(24)22-21-15/h2-8H,9H2,1H3,(H,20,23)(H,22,24)
InChIKeyNWJSGBSNCXYMGQ-UHFFFAOYSA-N
XLogP2.54
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate 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
N-(3-acetamido-4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24668281
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251476
N-(3-methylsulfanylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4802653
N-(4-cyanophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 26703210
N-(2-chloro-5-methylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8002235
N-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 7901318
N-(2-ethylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8839355
ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate
CID 42570552
N-(5-methyl-2-pyridinyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 18106765
2-(4-oxo-3H-phthalazin-1-yl)-N'-(2,4,6-trichlorophenyl)acetohydrazide
CID 34933676
N-naphthalen-1-yl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17403437

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate (CID 167776226) is methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate?
The InChIKey is NWJSGBSNCXYMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-26-18(25)13-7-6-10(8-14(13)19)20-16(23)9-15-11-4-2-3-5-12(11)17(24)22-21-15/h2-8H,9H2,1H3,(H,20,23)(H,22,24).
What are the key properties of methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate?
methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate has a molecular weight of 371.78 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 167776226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).