2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C22H18ClN3O4 — CID 126232497

IUPAC2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18ClN3O4/c1-15-2-5-19(6-3-15)25-22(27)14-30-21-11-4-17(23)12-16(21)13-24-18-7-9-20(10-8-18)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyURBTZNSFOQSZNO-ZMOGYAJESA-N
MW423.86 g/mol
LogP5.32
Rot. Bonds7

About 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126232497) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126232497
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18ClN3O4/c1-15-2-5-19(6-3-15)25-22(27)14-30-21-11-4-17(23)12-16(21)13-24-18-7-9-20(10-8-18)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyURBTZNSFOQSZNO-ZMOGYAJESA-N
XLogP5.32
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.86
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
2-[4-chloro-2-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126218997
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
2-[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126214472
2-[4-chloro-2-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126222975
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126224623
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
N-[(E)-[5-chloro-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126332303

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126232497) is 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is URBTZNSFOQSZNO-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-15-2-5-19(6-3-15)25-22(27)14-30-21-11-4-17(23)12-16(21)13-24-18-7-9-20(10-8-18)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 423.86 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126232497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).