3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C18H13ClN3O4- — CID 2394049

IUPAC3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c19-12-7-5-11(6-8-12)9-20-15(23)10-22-17(24)14-4-2-1-3-13(14)16(21-22)18(25)26/h1-8H,9-10H2,(H,20,23)(H,25,26)/p-1
InChIKeyAALKHMGBESOEFW-UHFFFAOYSA-M
MW370.77 g/mol
LogP0.73
Rot. Bonds5

About 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2394049) has the molecular formula C18H13ClN3O4- and a molecular weight of 370.77 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2394049
Molecular FormulaC18H13ClN3O4-
Molecular Weight370.77 g/mol
Exact Mass370.06
IUPAC Name3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c19-12-7-5-11(6-8-12)9-20-15(23)10-22-17(24)14-4-2-1-3-13(14)16(21-22)18(25)26/h1-8H,9-10H2,(H,20,23)(H,25,26)/p-1
InChIKeyAALKHMGBESOEFW-UHFFFAOYSA-M
XLogP0.73
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9403171
3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2390214
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2689870
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylate
CID 2387555
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
N-benzyl-3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propanamide
CID 1287300
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 7694826

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2394049) is 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is AALKHMGBESOEFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14ClN3O4/c19-12-7-5-11(6-8-12)9-20-15(23)10-22-17(24)14-4-2-1-3-13(14)16(21-22)18(25)26/h1-8H,9-10H2,(H,20,23)(H,25,26)/p-1.
What are the key properties of 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 370.77 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2394049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).