[3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate

C24H21N3O7 — CID 87604366

IUPAC[3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate
SMILESCCCCOc1cccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c(C#N)c2C(=O)NN)c1
InChIInChI=1S/C24H21N3O7/c1-2-3-10-32-15-6-4-5-14(12-15)16-9-11-33-21(16)24(31)34-23(30)17-7-8-19(28)18(13-25)20(17)22(29)27-26/h4-9,11-12,28H,2-3,10,26H2,1H3,(H,27,29)
InChIKeyLMWRAZJZNKPMFR-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.30
Rot. Bonds8

About [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate

[3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate (PubChem CID 87604366) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate
PubChem CID87604366
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name[3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate
SMILESCCCCOc1cccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c(C#N)c2C(=O)NN)c1
InChIInChI=1S/C24H21N3O7/c1-2-3-10-32-15-6-4-5-14(12-15)16-9-11-33-21(16)24(31)34-23(30)17-7-8-19(28)18(13-25)20(17)22(29)27-26/h4-9,11-12,28H,2-3,10,26H2,1H3,(H,27,29)
InChIKeyLMWRAZJZNKPMFR-UHFFFAOYSA-N
XLogP3.30
TPSA164.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.30
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(hydrazinecarbonyl)-4-hydroxy-3-nitrobenzoyl] 3-(3-but-2-en-2-yloxyphenyl)furan-2-carboxylate
CID 91031022
2-oxo-6-(3-propoxyphenyl)-1H-pyridine-3-carbohydrazide
CID 82518239
3-(3-phenoxyphenyl)furan-2-carbohydrazide
CID 68862343
3-pentoxybenzohydrazide
CID 54793157
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158
methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
CID 169395668
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate
CID 172856546
ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
CID 169394983
dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate
CID 141236263

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate?
The IUPAC name of [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate (CID 87604366) is [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate.
What is the SMILES notation for [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate?
The canonical SMILES for [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate is CCCCOc1cccc(-c2ccoc2C(=O)OC(=O)c2ccc(O)c(C#N)c2C(=O)NN)c1.
What is the InChIKey of [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate?
The InChIKey is LMWRAZJZNKPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-2-3-10-32-15-6-4-5-14(12-15)16-9-11-33-21(16)24(31)34-23(30)17-7-8-19(28)18(13-25)20(17)22(29)27-26/h4-9,11-12,28H,2-3,10,26H2,1H3,(H,27,29).
What are the key properties of [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate?
[3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(hydrazinecarbonyl)-4-hydroxybenzoyl] 3-(3-butoxyphenyl)furan-2-carboxylate is sourced from PubChem (CID 87604366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).