(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate

C25H20N2O4 — CID 7688808

IUPAC(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20N2O4/c1-2-22(28)18-12-14-19(15-13-18)31-25(30)23-20-10-6-7-11-21(20)24(29)27(26-23)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChIKeyBRNCYFTYLFNYQI-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.26
Rot. Bonds6

About (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate

(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 7688808) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID7688808
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20N2O4/c1-2-22(28)18-12-14-19(15-13-18)31-25(30)23-20-10-6-7-11-21(20)24(29)27(26-23)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChIKeyBRNCYFTYLFNYQI-UHFFFAOYSA-N
XLogP4.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
N,3-dibenzyl-N-ethyl-4-oxophthalazine-1-carboxamide
CID 9098536
(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 4815697
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate (CID 7688808) is (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate is CCC(=O)c1ccc(OC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BRNCYFTYLFNYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-2-22(28)18-12-14-19(15-13-18)31-25(30)23-20-10-6-7-11-21(20)24(29)27(26-23)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3.
What are the key properties of (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7688808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).