ethyl 4-oxo-3-phenylphthalazine-1-carboxylate

C17H14N2O3 — CID 12695680

IUPACethyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c1-2-22-17(21)15-13-10-6-7-11-14(13)16(20)19(18-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyKDBSMWPTBXYFIC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.56
Rot. Bonds3

About ethyl 4-oxo-3-phenylphthalazine-1-carboxylate

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 12695680) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID12695680
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c1-2-22-17(21)15-13-10-6-7-11-14(13)16(20)19(18-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyKDBSMWPTBXYFIC-UHFFFAOYSA-N
XLogP2.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42965873
ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
CID 3778428
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenylphthalazine-1-carboxylate (CID 12695680) is ethyl 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenylphthalazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is KDBSMWPTBXYFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-22-17(21)15-13-10-6-7-11-14(13)16(20)19(18-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-oxo-3-phenylphthalazine-1-carboxylate?
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 12695680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).