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

C18H15N3O4 — CID 2117217

IUPACethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H15N3O4/c1-2-25-18(24)11-7-9-12(10-8-11)19-17(23)15-13-5-3-4-6-14(13)16(22)21-20-15/h3-10H,2H2,1H3,(H,19,23)(H,21,22)
InChIKeyDLOMVCMUKAQRFA-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.35
Rot. Bonds4

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

ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate (PubChem CID 2117217) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
PubChem CID2117217
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Nameethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H15N3O4/c1-2-25-18(24)11-7-9-12(10-8-11)19-17(23)15-13-5-3-4-6-14(13)16(22)21-20-15/h3-10H,2H2,1H3,(H,19,23)(H,21,22)
InChIKeyDLOMVCMUKAQRFA-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 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate (CID 2117217) is ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
The InChIKey is DLOMVCMUKAQRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-25-18(24)11-7-9-12(10-8-11)19-17(23)15-13-5-3-4-6-14(13)16(22)21-20-15/h3-10H,2H2,1H3,(H,19,23)(H,21,22).
What are the key properties of ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate?
ethyl 4-[(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 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2117217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).