(3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide

C20H22F3IN4O6 — CID 140572987

About (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide

(3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 140572987) has the molecular formula C20H22F3IN4O6 and a molecular weight of 598.32 g/mol. Its IUPAC name is (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 140572987
• Molecular Formula: C20H22F3IN4O6
• Molecular Weight: 598.32 g/mol
• Exact Mass: 598.05
• IUPAC Name: (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide
• SMILES: CC1=C(C(=O)NOCCO)C(Nc2ccc(I)cc2F)=C(F)C(F)/C1=N\OCC(=O)NCCO
• InChI: InChI=1S/C20H22F3IN4O6/c1-10-15(20(32)28-33-7-6-30)19(26-13-3-2-11(24)8-12(13)21)17(23)16(22)18(10)27-34-9-14(31)25-4-5-29/h2-3,8,16,26,29-30H,4-7,9H2,1H3,(H,25,31)(H,28,32)/b27-18-
• InChIKey: SPINFTWSJFTPKL-IMRQLAEWSA-N
• XLogP: 1.21
• TPSA: 141.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.32
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide (CID 140572987) is (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide is CC1=C(C(=O)NOCCO)C(Nc2ccc(I)cc2F)=C(F)C(F)/C1=N\OCC(=O)NCCO.

What is the InChIKey of (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide?

The InChIKey is SPINFTWSJFTPKL-IMRQLAEWSA-N. The full InChI is InChI=1S/C20H22F3IN4O6/c1-10-15(20(32)28-33-7-6-30)19(26-13-3-2-11(24)8-12(13)21)17(23)16(22)18(10)27-34-9-14(31)25-4-5-29/h2-3,8,16,26,29-30H,4-7,9H2,1H3,(H,25,31)(H,28,32)/b27-18-.

What are the key properties of (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide?

(3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 598.32 g/mol, XLogP of 1.21, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-4,5-difluoro-6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-3-[2-(2-hydroxyethylamino)-2-oxoethoxy]imino-2-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 140572987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).