ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate

C24H27N3O4 — CID 7926446

IUPACethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCCCCCCn1nc(C(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-3-5-6-9-16-27-23(29)20-11-8-7-10-19(20)21(26-27)22(28)25-18-14-12-17(13-15-18)24(30)31-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,25,28)
InChIKeyRZVHAGRRCXSTNX-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.41
Rot. Bonds9

About ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate

ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 7926446) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID7926446
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCCCCCCn1nc(C(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-3-5-6-9-16-27-23(29)20-11-8-7-10-19(20)21(26-27)22(28)25-18-14-12-17(13-15-18)24(30)31-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,25,28)
InChIKeyRZVHAGRRCXSTNX-UHFFFAOYSA-N
XLogP4.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide
CID 27679094
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
CID 54676600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 7926446) is ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate is CCCCCCn1nc(C(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is RZVHAGRRCXSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-5-6-9-16-27-23(29)20-11-8-7-10-19(20)21(26-27)22(28)25-18-14-12-17(13-15-18)24(30)31-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 421.50 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 7926446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).