[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C22H21N3O5 — CID 7508565

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O5/c1-22(2,3)14-10-8-13(9-11-14)19(27)23-17(26)12-30-21(29)18-15-6-4-5-7-16(15)20(28)25-24-18/h4-11H,12H2,1-3H3,(H,25,28)(H,23,26,27)
InChIKeyJMIYHKPYFWGUSY-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.33
Rot. Bonds4

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7508565) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7508565
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O5/c1-22(2,3)14-10-8-13(9-11-14)19(27)23-17(26)12-30-21(29)18-15-6-4-5-7-16(15)20(28)25-24-18/h4-11H,12H2,1-3H3,(H,25,28)(H,23,26,27)
InChIKeyJMIYHKPYFWGUSY-UHFFFAOYSA-N
XLogP2.33
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507750
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540380
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-methylbenzoate
CID 7696392
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785087
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814464
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891483

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7508565) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is JMIYHKPYFWGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-22(2,3)14-10-8-13(9-11-14)19(27)23-17(26)12-30-21(29)18-15-6-4-5-7-16(15)20(28)25-24-18/h4-11H,12H2,1-3H3,(H,25,28)(H,23,26,27).
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7508565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).