[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C29H27N3O5 — CID 55378702

IUPAC[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C29H27N3O5/c1-2-3-9-18-32-28(35)24-13-8-7-12-23(24)26(31-32)29(36)37-19-25(33)20-14-16-22(17-15-20)30-27(34)21-10-5-4-6-11-21/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,30,34)
InChIKeyKDFRDSJNSQXHSQ-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.88
Rot. Bonds10

About [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 55378702) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID55378702
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C29H27N3O5/c1-2-3-9-18-32-28(35)24-13-8-7-12-23(24)26(31-32)29(36)37-19-25(33)20-14-16-22(17-15-20)30-27(34)21-10-5-4-6-11-21/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,30,34)
InChIKeyKDFRDSJNSQXHSQ-UHFFFAOYSA-N
XLogP4.88
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543603
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 55378702) is [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is KDFRDSJNSQXHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-2-3-9-18-32-28(35)24-13-8-7-12-23(24)26(31-32)29(36)37-19-25(33)20-14-16-22(17-15-20)30-27(34)21-10-5-4-6-11-21/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,30,34).
What are the key properties of [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 55378702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).