ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate

C23H19N3O2 — CID 2869445

IUPACethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19N3O2/c1-2-28-23(27)17-12-14-18(15-13-17)24-22-20-11-7-6-10-19(20)21(25-26-22)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,26)
InChIKeyDENHKCMZPFZGQV-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.22
Rot. Bonds5

About ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate

ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate (PubChem CID 2869445) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate
PubChem CID2869445
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19N3O2/c1-2-28-23(27)17-12-14-18(15-13-17)24-22-20-11-7-6-10-19(20)21(25-26-22)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,26)
InChIKeyDENHKCMZPFZGQV-UHFFFAOYSA-N
XLogP5.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate (CID 2869445) is ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate?
The InChIKey is DENHKCMZPFZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-2-28-23(27)17-12-14-18(15-13-17)24-22-20-11-7-6-10-19(20)21(25-26-22)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate?
ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-phenylphthalazin-1-yl)amino]benzoate is sourced from PubChem (CID 2869445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).