[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate

C24H23N3O8 — CID 87603977

IUPAC[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate
SMILESCCCCCc1ccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c([N+](=O)[O-])c2C(=O)NN)cc1
InChIInChI=1S/C24H23N3O8/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-13-34-21(16)24(31)35-23(30)17-10-11-18(28)20(27(32)33)19(17)22(29)26-25/h6-13,28H,2-5,25H2,1H3,(H,26,29)
InChIKeyQLRQEUHQLULVGF-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.89
Rot. Bonds9

About [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate

[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate (PubChem CID 87603977) has the molecular formula C24H23N3O8 and a molecular weight of 481.46 g/mol. Its IUPAC name is [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate
PubChem CID87603977
Molecular FormulaC24H23N3O8
Molecular Weight481.46 g/mol
Exact Mass481.15
IUPAC Name[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate
SMILESCCCCCc1ccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c([N+](=O)[O-])c2C(=O)NN)cc1
InChIInChI=1S/C24H23N3O8/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-13-34-21(16)24(31)35-23(30)17-10-11-18(28)20(27(32)33)19(17)22(29)26-25/h6-13,28H,2-5,25H2,1H3,(H,26,29)
InChIKeyQLRQEUHQLULVGF-UHFFFAOYSA-N
XLogP3.89
TPSA175.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate?
The IUPAC name of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate (CID 87603977) is [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate?
The canonical SMILES for [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate is CCCCCc1ccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c([N+](=O)[O-])c2C(=O)NN)cc1.
What is the InChIKey of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate?
The InChIKey is QLRQEUHQLULVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O8/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-13-34-21(16)24(31)35-23(30)17-10-11-18(28)20(27(32)33)19(17)22(29)26-25/h6-13,28H,2-5,25H2,1H3,(H,26,29).
What are the key properties of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate?
[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(4-pentylphenyl)furan-2-carboxylate is sourced from PubChem (CID 87603977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).