N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C23H19FIN3O5 — CID 126378618

IUPACN-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H19FIN3O5/c1-32-21-11-16(10-19(25)23(21)33-14-15-6-8-18(24)9-7-15)13-26-27-22(29)12-17-4-2-3-5-20(17)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+
InChIKeyXURWEBIIKYZUNO-LGJNPRDNSA-N
MW563.32 g/mol
LogP4.62
Rot. Bonds9

About N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126378618) has the molecular formula C23H19FIN3O5 and a molecular weight of 563.32 g/mol. Its IUPAC name is N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID126378618
Molecular FormulaC23H19FIN3O5
Molecular Weight563.32 g/mol
Exact Mass563.04
IUPAC NameN-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H19FIN3O5/c1-32-21-11-16(10-19(25)23(21)33-14-15-6-8-18(24)9-7-15)13-26-27-22(29)12-17-4-2-3-5-20(17)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+
InChIKeyXURWEBIIKYZUNO-LGJNPRDNSA-N
XLogP4.62
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
N-[(E)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376475
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3433096
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378612
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
N-[(E)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126210731
2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145358
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498
2-(4-aminophenyl)-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110515122
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126378618) is N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(I)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is XURWEBIIKYZUNO-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19FIN3O5/c1-32-21-11-16(10-19(25)23(21)33-14-15-6-8-18(24)9-7-15)13-26-27-22(29)12-17-4-2-3-5-20(17)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+.
What are the key properties of N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 563.32 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126378618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).