[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate

C29H29N3O4 — CID 55325324

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C29H29N3O4/c1-3-4-12-19-32-28(34)24-17-9-8-16-23(24)26(31-32)29(35)36-20(2)27(33)30-25-18-11-10-15-22(25)21-13-6-5-7-14-21/h5-11,13-18,20H,3-4,12,19H2,1-2H3,(H,30,33)
InChIKeyHBDNQKSLQWSZSC-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.44
Rot. Bonds9

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 55325324) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID55325324
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C29H29N3O4/c1-3-4-12-19-32-28(34)24-17-9-8-16-23(24)26(31-32)29(35)36-20(2)27(33)30-25-18-11-10-15-22(25)21-13-6-5-7-14-21/h5-11,13-18,20H,3-4,12,19H2,1-2H3,(H,30,33)
InChIKeyHBDNQKSLQWSZSC-UHFFFAOYSA-N
XLogP5.44
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190070
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 55325324) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is HBDNQKSLQWSZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-3-4-12-19-32-28(34)24-17-9-8-16-23(24)26(31-32)29(35)36-20(2)27(33)30-25-18-11-10-15-22(25)21-13-6-5-7-14-21/h5-11,13-18,20H,3-4,12,19H2,1-2H3,(H,30,33).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 55325324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).