ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate

C18H15N3O4 — CID 2118800

IUPACethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c1-2-25-18(24)13-9-5-6-10-14(13)19-17(23)15-11-7-3-4-8-12(11)16(22)21-20-15/h3-10H,2H2,1H3,(H,19,23)(H,21,22)
InChIKeyHZVIGXRGGOPDEO-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate

ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate (PubChem CID 2118800) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
PubChem CID2118800
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Nameethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c1-2-25-18(24)13-9-5-6-10-14(13)19-17(23)15-11-7-3-4-8-12(11)16(22)21-20-15/h3-10H,2H2,1H3,(H,19,23)(H,21,22)
InChIKeyHZVIGXRGGOPDEO-UHFFFAOYSA-N
XLogP2.35
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate (CID 2118800) is ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
The InChIKey is HZVIGXRGGOPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-25-18(24)13-9-5-6-10-14(13)19-17(23)15-11-7-3-4-8-12(11)16(22)21-20-15/h3-10H,2H2,1H3,(H,19,23)(H,21,22).
What are the key properties of ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate has a molecular weight of 337.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2118800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).