2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate

C23H20FI2N3O4 — CID 149174607

IUPAC2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate
SMILESCI(I)C(=O)OCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H20FI2N3O4/c1-26(25)23(31)33-15-14-32-21-12-2-16(3-13-21)22(30)27-18-8-10-20(11-9-18)29-28-19-6-4-17(24)5-7-19/h2-13H,14-15H2,1H3,(H,27,30)/b29-28+
InChIKeyWZSRQKJDOOVLTP-ZQHSETAFSA-N
MW675.24 g/mol
LogP7.49
Rot. Bonds9

About 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate

2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate (PubChem CID 149174607) has the molecular formula C23H20FI2N3O4 and a molecular weight of 675.24 g/mol. Its IUPAC name is 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate.

Molecular Properties

Compound Name2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate
PubChem CID149174607
Molecular FormulaC23H20FI2N3O4
Molecular Weight675.24 g/mol
Exact Mass674.95
IUPAC Name2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate
SMILESCI(I)C(=O)OCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H20FI2N3O4/c1-26(25)23(31)33-15-14-32-21-12-2-16(3-13-21)22(30)27-18-8-10-20(11-9-18)29-28-19-6-4-17(24)5-7-19/h2-13H,14-15H2,1H3,(H,27,30)/b29-28+
InChIKeyWZSRQKJDOOVLTP-ZQHSETAFSA-N
XLogP7.49
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.24
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
N-(4-fluorophenyl)-4-(4-methylphenoxy)benzamide
CID 16651045
N-[4-(2-methoxyethoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17340476
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
4-[4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]phenoxy]benzamide
CID 56545946
4-(2-methoxyethoxy)-N-phenylbenzamide
CID 15943269
2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 11113587

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate?
The IUPAC name of 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate (CID 149174607) is 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate.
What is the SMILES notation for 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate?
The canonical SMILES for 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate is CI(I)C(=O)OCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate?
The InChIKey is WZSRQKJDOOVLTP-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H20FI2N3O4/c1-26(25)23(31)33-15-14-32-21-12-2-16(3-13-21)22(30)27-18-8-10-20(11-9-18)29-28-19-6-4-17(24)5-7-19/h2-13H,14-15H2,1H3,(H,27,30)/b29-28+.
What are the key properties of 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate?
2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate has a molecular weight of 675.24 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate is sourced from PubChem (CID 149174607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).