N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C17H12F3I2N3O4 — CID 3698919

IUPACN-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1c(I)cc(I)cc1C=NNC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3I2N3O4/c1-29-16-10(4-12(21)7-13(16)22)8-23-24-15(26)5-9-2-3-11(17(18,19)20)6-14(9)25(27)28/h2-4,6-8H,5H2,1H3,(H,24,26)
InChIKeyPWAOHWOUVGAKBZ-UHFFFAOYSA-N
MW633.10 g/mol
LogP4.52
Rot. Bonds6

About N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3698919) has the molecular formula C17H12F3I2N3O4 and a molecular weight of 633.10 g/mol. Its IUPAC name is N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3698919
Molecular FormulaC17H12F3I2N3O4
Molecular Weight633.10 g/mol
Exact Mass632.89
IUPAC NameN-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1c(I)cc(I)cc1C=NNC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3I2N3O4/c1-29-16-10(4-12(21)7-13(16)22)8-23-24-15(26)5-9-2-3-11(17(18,19)20)6-14(9)25(27)28/h2-4,6-8H,5H2,1H3,(H,24,26)
InChIKeyPWAOHWOUVGAKBZ-UHFFFAOYSA-N
XLogP4.52
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.10
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3827767
N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 137168325
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130440
N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3368477
2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 3944359
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378618
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3698919) is N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is COc1c(I)cc(I)cc1C=NNC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PWAOHWOUVGAKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3I2N3O4/c1-29-16-10(4-12(21)7-13(16)22)8-23-24-15(26)5-9-2-3-11(17(18,19)20)6-14(9)25(27)28/h2-4,6-8H,5H2,1H3,(H,24,26).
What are the key properties of N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 633.10 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3698919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).