(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate

C24H20N2O4 — CID 55331857

IUPAC(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCCOc1ccccc1OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H20N2O4/c1-2-29-20-14-8-9-15-21(20)30-24(28)22-18-12-6-7-13-19(18)23(27)26(25-22)16-17-10-4-3-5-11-17/h3-15H,2,16H2,1H3
InChIKeyXEINBQAEBLDBAA-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.06
Rot. Bonds6

About (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate

(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 55331857) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID55331857
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCCOc1ccccc1OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H20N2O4/c1-2-29-20-14-8-9-15-21(20)30-24(28)22-18-12-6-7-13-19(18)23(27)26(25-22)16-17-10-4-3-5-11-17/h3-15H,2,16H2,1H3
InChIKeyXEINBQAEBLDBAA-UHFFFAOYSA-N
XLogP4.06
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.06
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

(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
N,3-dibenzyl-N-ethyl-4-oxophthalazine-1-carboxamide
CID 9098536
[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
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate (CID 55331857) is (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate is CCOc1ccccc1OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is XEINBQAEBLDBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-2-29-20-14-8-9-15-21(20)30-24(28)22-18-12-6-7-13-19(18)23(27)26(25-22)16-17-10-4-3-5-11-17/h3-15H,2,16H2,1H3.
What are the key properties of (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55331857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).