2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C21H15ClFN5O6 — CID 4694038

IUPAC2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl)Nc1ccccc1F
InChIInChI=1S/C21H15ClFN5O6/c22-15-9-13(11-24-26-18-7-6-14(27(30)31)10-19(18)28(32)33)5-8-20(15)34-12-21(29)25-17-4-2-1-3-16(17)23/h1-11,26H,12H2,(H,25,29)
InChIKeyMKPHRCXWBYHYRY-UHFFFAOYSA-N
MW487.83 g/mol
LogP4.76
Rot. Bonds9

About 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 4694038) has the molecular formula C21H15ClFN5O6 and a molecular weight of 487.83 g/mol. Its IUPAC name is 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID4694038
Molecular FormulaC21H15ClFN5O6
Molecular Weight487.83 g/mol
Exact Mass487.07
IUPAC Name2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl)Nc1ccccc1F
InChIInChI=1S/C21H15ClFN5O6/c22-15-9-13(11-24-26-18-7-6-14(27(30)31)10-19(18)28(32)33)5-8-20(15)34-12-21(29)25-17-4-2-1-3-16(17)23/h1-11,26H,12H2,(H,25,29)
InChIKeyMKPHRCXWBYHYRY-UHFFFAOYSA-N
XLogP4.76
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126015283
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126013868
2-[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126013668
2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126388835
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 4694038) is 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl)Nc1ccccc1F.
What is the InChIKey of 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is MKPHRCXWBYHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O6/c22-15-9-13(11-24-26-18-7-6-14(27(30)31)10-19(18)28(32)33)5-8-20(15)34-12-21(29)25-17-4-2-1-3-16(17)23/h1-11,26H,12H2,(H,25,29).
What are the key properties of 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 487.83 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4694038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).