2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide

C22H18ClN3O5 — CID 126051170

IUPAC2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H18ClN3O5/c1-30-20-12-15(13-24-16-7-9-18(10-8-16)26(28)29)11-19(23)22(20)31-14-21(27)25-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyHORHWRABRJCWLV-ZMOGYAJESA-N
MW439.86 g/mol
LogP5.02
Rot. Bonds8

About 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide

2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126051170) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
PubChem CID126051170
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H18ClN3O5/c1-30-20-12-15(13-24-16-7-9-18(10-8-16)26(28)29)11-19(23)22(20)31-14-21(27)25-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyHORHWRABRJCWLV-ZMOGYAJESA-N
XLogP5.02
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126224623
2-[2-chloro-6-methoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126218854
2-[2-chloro-6-ethoxy-4-[(4-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215628
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
2-[2-chloro-6-methoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126220627
2-[2-chloro-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126232825
2-[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126225216

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide (CID 126051170) is 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide is COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide?
The InChIKey is HORHWRABRJCWLV-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-30-20-12-15(13-24-16-7-9-18(10-8-16)26(28)29)11-19(23)22(20)31-14-21(27)25-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide?
2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 439.86 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126051170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).