ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate

C22H21N3O4 — CID 27902250

IUPACethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O4/c1-3-25-22(28)18-8-6-5-7-17(18)20(24-25)21(27)23-16-12-9-15(10-13-16)11-14-19(26)29-4-2/h5-14H,3-4H2,1-2H3,(H,23,27)/b14-11+
InChIKeyZKQHJXUYJRFANF-SDNWHVSQSA-N
MW391.43 g/mol
LogP3.24
Rot. Bonds6

About ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 27902250) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID27902250
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O4/c1-3-25-22(28)18-8-6-5-7-17(18)20(24-25)21(27)23-16-12-9-15(10-13-16)11-14-19(26)29-4-2/h5-14H,3-4H2,1-2H3,(H,23,27)/b14-11+
InChIKeyZKQHJXUYJRFANF-SDNWHVSQSA-N
XLogP3.24
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
3-ethyl-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-4-oxophthalazine-1-carboxamide
CID 17406671
N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
ethyl (E)-3-[4-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]prop-2-enoate
CID 24569687
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 17442618
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate
CID 94136409
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
ethyl 4-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]piperidine-1-carboxylate
CID 9462986
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate (CID 27902250) is ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is ZKQHJXUYJRFANF-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-25-22(28)18-8-6-5-7-17(18)20(24-25)21(27)23-16-12-9-15(10-13-16)11-14-19(26)29-4-2/h5-14H,3-4H2,1-2H3,(H,23,27)/b14-11+.
What are the key properties of ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).