[2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C19H15FN2O4 — CID 2106991

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H15FN2O4/c1-2-22-18(24)15-6-4-3-5-14(15)17(21-22)19(25)26-11-16(23)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3
InChIKeyMDTPQJKWZCPILE-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.60
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2106991) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2106991
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H15FN2O4/c1-2-22-18(24)15-6-4-3-5-14(15)17(21-22)19(25)26-11-16(23)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3
InChIKeyMDTPQJKWZCPILE-UHFFFAOYSA-N
XLogP2.60
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2106991) is [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MDTPQJKWZCPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-2-22-18(24)15-6-4-3-5-14(15)17(21-22)19(25)26-11-16(23)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2106991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).