N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide

C21H19N3O6 — CID 11690043

IUPACN'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide
SMILESCC(C)c1cccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O6/c1-12(2)13-4-3-5-14(10-13)16-8-9-30-19(16)21(27)23-22-20(26)15-6-7-18(25)17(11-15)24(28)29/h3-12,25H,1-2H3,(H,22,26)(H,23,27)
InChIKeyHLFFQDLQIPCZQV-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.76
Rot. Bonds5

About N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide

N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide (PubChem CID 11690043) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide
PubChem CID11690043
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide
SMILESCC(C)c1cccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O6/c1-12(2)13-4-3-5-14(10-13)16-8-9-30-19(16)21(27)23-22-20(26)15-6-7-18(25)17(11-15)24(28)29/h3-12,25H,1-2H3,(H,22,26)(H,23,27)
InChIKeyHLFFQDLQIPCZQV-UHFFFAOYSA-N
XLogP3.76
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[3-(aminomethyl)phenyl]-N'-(4-hydroxy-3-nitrobenzoyl)furan-2-carbohydrazide
CID 152628740
N'-(4-hydroxy-3-nitrobenzoyl)-3-[3-[(4-methoxyphenyl)methyl]phenyl]furan-2-carbohydrazide
CID 11677505
N'-(4-hydroxy-3-nitrobenzoyl)-3-(2-pentan-2-ylphenyl)furan-2-carbohydrazide
CID 11539382
N'-(4-hydroxy-3-nitrobenzoyl)-3-[4-[(4-methylphenoxy)methyl]phenyl]furan-2-carbohydrazide
CID 70805956
N'-(4-hydroxy-3-nitrobenzoyl)furan-2-carbohydrazide;hydrochloride
CID 175272274
4-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102553914
N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
CID 166495094
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
N'-[4-(methoxymethoxy)-3-nitrobenzoyl]-3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]furan-2-carbohydrazide
CID 88986085
N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide
CID 75504897
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312

Frequently Asked Questions

What is the IUPAC name of N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide?
The IUPAC name of N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide (CID 11690043) is N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide?
The canonical SMILES for N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide is CC(C)c1cccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide?
The InChIKey is HLFFQDLQIPCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(2)13-4-3-5-14(10-13)16-8-9-30-19(16)21(27)23-22-20(26)15-6-7-18(25)17(11-15)24(28)29/h3-12,25H,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide?
N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide has a molecular weight of 409.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-hydroxy-3-nitrobenzoyl)-3-(3-propan-2-ylphenyl)furan-2-carbohydrazide is sourced from PubChem (CID 11690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).