2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C27H25FIN3O4 — CID 173138833

IUPAC2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1CON=C(CI)c1cccc(OC(F)=Cc2ccccc2)c1
InChIInChI=1S/C27H25FIN3O4/c1-30-27(33)26(32-34-2)23-14-7-6-11-21(23)18-35-31-24(17-29)20-12-8-13-22(16-20)36-25(28)15-19-9-4-3-5-10-19/h3-16H,17-18H2,1-2H3,(H,30,33)
InChIKeyMCGKDUQOOVRPOD-UHFFFAOYSA-N
MW601.42 g/mol
LogP5.49
Rot. Bonds11

About 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 173138833) has the molecular formula C27H25FIN3O4 and a molecular weight of 601.42 g/mol. Its IUPAC name is 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID173138833
Molecular FormulaC27H25FIN3O4
Molecular Weight601.42 g/mol
Exact Mass601.09
IUPAC Name2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1CON=C(CI)c1cccc(OC(F)=Cc2ccccc2)c1
InChIInChI=1S/C27H25FIN3O4/c1-30-27(33)26(32-34-2)23-14-7-6-11-21(23)18-35-31-24(17-29)20-12-8-13-22(16-20)36-25(28)15-19-9-4-3-5-10-19/h3-16H,17-18H2,1-2H3,(H,30,33)
InChIKeyMCGKDUQOOVRPOD-UHFFFAOYSA-N
XLogP5.49
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.42
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173055897
(2E)-2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87569029
methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 172940524
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91259662
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287
2-methoxyimino-2-[2-[[(3-methoxyimino-4-phenylbutan-2-ylidene)amino]oxymethyl]phenyl]-N-methylacetamide
CID 72611267
(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 140557349
(E)-1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]-N-phenylmethoxyethanimine
CID 141415035
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90819459

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 173138833) is 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1CON=C(CI)c1cccc(OC(F)=Cc2ccccc2)c1.
What is the InChIKey of 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is MCGKDUQOOVRPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FIN3O4/c1-30-27(33)26(32-34-2)23-14-7-6-11-21(23)18-35-31-24(17-29)20-12-8-13-22(16-20)36-25(28)15-19-9-4-3-5-10-19/h3-16H,17-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 601.42 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 173138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).