4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide

C23H20ClFN4O5 — CID 55342062

IUPAC4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClFN4O5/c1-14(34-21-9-5-4-8-18(21)25)22(30)27-28-23(31)15-10-11-19(20(12-15)29(32)33)26-13-16-6-2-3-7-17(16)24/h2-12,14,26H,13H2,1H3,(H,27,30)(H,28,31)
InChIKeyDWQFWJHOEPJMNX-UHFFFAOYSA-N
MW486.89 g/mol
LogP4.23
Rot. Bonds8

About 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide

4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide (PubChem CID 55342062) has the molecular formula C23H20ClFN4O5 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
PubChem CID55342062
Molecular FormulaC23H20ClFN4O5
Molecular Weight486.89 g/mol
Exact Mass486.11
IUPAC Name4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClFN4O5/c1-14(34-21-9-5-4-8-18(21)25)22(30)27-28-23(31)15-10-11-19(20(12-15)29(32)33)26-13-16-6-2-3-7-17(16)24/h2-12,14,26H,13H2,1H3,(H,27,30)(H,28,31)
InChIKeyDWQFWJHOEPJMNX-UHFFFAOYSA-N
XLogP4.23
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.23
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

4-ethoxy-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9393219
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methoxy-3-nitrobenzohydrazide
CID 7927420
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
N'-[2-(2-fluorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 43003717
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
CID 27815245
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]naphthalene-2-carbohydrazide
CID 7760964

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide (CID 55342062) is 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide is CC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide?
The InChIKey is DWQFWJHOEPJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O5/c1-14(34-21-9-5-4-8-18(21)25)22(30)27-28-23(31)15-10-11-19(20(12-15)29(32)33)26-13-16-6-2-3-7-17(16)24/h2-12,14,26H,13H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide?
4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide has a molecular weight of 486.89 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 55342062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).