N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide

C26H21N3O7 — CID 70805956

IUPACN'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide
SMILESCc1ccc(OCc2ccc(-c3ccoc3C(=O)NNC(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C26H21N3O7/c1-16-2-9-20(10-3-16)36-15-17-4-6-18(7-5-17)21-12-13-35-24(21)26(32)28-27-25(31)19-8-11-23(30)22(14-19)29(33)34/h2-14,30H,15H2,1H3,(H,27,31)(H,28,32)
InChIKeyBTGUVNBWMLTDRT-UHFFFAOYSA-N
MW487.47 g/mol
LogP4.52
Rot. Bonds7

About N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide

N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide (PubChem CID 70805956) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide
PubChem CID70805956
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC NameN'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide
SMILESCc1ccc(OCc2ccc(-c3ccoc3C(=O)NNC(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C26H21N3O7/c1-16-2-9-20(10-3-16)36-15-17-4-6-18(7-5-17)21-12-13-35-24(21)26(32)28-27-25(31)19-8-11-23(30)22(14-19)29(33)34/h2-14,30H,15H2,1H3,(H,27,31)(H,28,32)
InChIKeyBTGUVNBWMLTDRT-UHFFFAOYSA-N
XLogP4.52
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide?
The IUPAC name of N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide (CID 70805956) is N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide?
The canonical SMILES for N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide is Cc1ccc(OCc2ccc(-c3ccoc3C(=O)NNC(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide?
The InChIKey is BTGUVNBWMLTDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-16-2-9-20(10-3-16)36-15-17-4-6-18(7-5-17)21-12-13-35-24(21)26(32)28-27-25(31)19-8-11-23(30)22(14-19)29(33)34/h2-14,30H,15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide?
N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide has a molecular weight of 487.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide is sourced from PubChem (CID 70805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).