(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate

C22H23N3O5 — CID 7169536

IUPAC(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O5/c1-2-3-4-7-14-24-21(26)19-9-6-5-8-18(19)20(23-24)22(27)30-15-16-10-12-17(13-11-16)25(28)29/h5-6,8-13H,2-4,7,14-15H2,1H3
InChIKeyOBUYYEFNCRAAFA-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.24
Rot. Bonds9

About (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate

(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 7169536) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID7169536
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O5/c1-2-3-4-7-14-24-21(26)19-9-6-5-8-18(19)20(23-24)22(27)30-15-16-10-12-17(13-11-16)25(28)29/h5-6,8-13H,2-4,7,14-15H2,1H3
InChIKeyOBUYYEFNCRAAFA-UHFFFAOYSA-N
XLogP4.24
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55408070
[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 8946878
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591
benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate
CID 55350443
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate (CID 7169536) is (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is OBUYYEFNCRAAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-3-4-7-14-24-21(26)19-9-6-5-8-18(19)20(23-24)22(27)30-15-16-10-12-17(13-11-16)25(28)29/h5-6,8-13H,2-4,7,14-15H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate?
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7169536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).