[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate

C23H19N3O9 — CID 91031022

IUPAC[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate
SMILESCC=C(C)Oc1cccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c([N+](=O)[O-])c2C(=O)NN)c1
InChIInChI=1S/C23H19N3O9/c1-3-12(2)34-14-6-4-5-13(11-14)15-9-10-33-20(15)23(30)35-22(29)16-7-8-17(27)19(26(31)32)18(16)21(28)25-24/h3-11,27H,24H2,1-2H3,(H,25,28)
InChIKeyPHMDSASRJQOOKP-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.46
Rot. Bonds7

About [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate

[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate (PubChem CID 91031022) has the molecular formula C23H19N3O9 and a molecular weight of 481.42 g/mol. Its IUPAC name is [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate
PubChem CID91031022
Molecular FormulaC23H19N3O9
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC Name[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate
SMILESCC=C(C)Oc1cccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c([N+](=O)[O-])c2C(=O)NN)c1
InChIInChI=1S/C23H19N3O9/c1-3-12(2)34-14-6-4-5-13(11-14)15-9-10-33-20(15)23(30)35-22(29)16-7-8-17(27)19(26(31)32)18(16)21(28)25-24/h3-11,27H,24H2,1-2H3,(H,25,28)
InChIKeyPHMDSASRJQOOKP-UHFFFAOYSA-N
XLogP3.46
TPSA184.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', '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-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate?
The IUPAC name of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate (CID 91031022) is [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate?
The canonical SMILES for [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate is CC=C(C)Oc1cccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c([N+](=O)[O-])c2C(=O)NN)c1.
What is the InChIKey of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate?
The InChIKey is PHMDSASRJQOOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O9/c1-3-12(2)34-14-6-4-5-13(11-14)15-9-10-33-20(15)23(30)35-22(29)16-7-8-17(27)19(26(31)32)18(16)21(28)25-24/h3-11,27H,24H2,1-2H3,(H,25,28).
What are the key properties of [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate?
[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate has a molecular weight of 481.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate is sourced from PubChem (CID 91031022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).