2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate

C24H23F4I2NO6 — CID 159228519

About 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate

2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate (PubChem CID 159228519) has the molecular formula C24H23F4I2NO6 and a molecular weight of 751.25 g/mol. Its IUPAC name is 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
• PubChem CID: 159228519
• Molecular Formula: C24H23F4I2NO6
• Molecular Weight: 751.25 g/mol
• Exact Mass: 750.96
• IUPAC Name: 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
• SMILES: CCOC(=O)C(/C=N/[C@H](CO)C(C)C)=C(O)c1cc(I)c(F)cc1F.O=C(O)c1cc(I)c(F)cc1F
• InChI: InChI=1S/C17H20F2INO4.C7H3F2IO2/c1-4-25-17(24)11(7-21-15(8-22)9(2)3)16(23)10-5-14(20)13(19)6-12(10)18;8-4-2-5(9)6(10)1-3(4)7(11)12/h5-7,9,15,22-23H,4,8H2,1-3H3;1-2H,(H,11,12)/b16-11?,21-7+;/t15-;/m1./s1
• InChIKey: JMQGKSHYTJFQBU-DPRCEAHESA-N
• XLogP: 5.76
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.25
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate?

The IUPAC name of 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate (CID 159228519) is 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate.

What is the SMILES notation for 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate?

The canonical SMILES for 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/[C@H](CO)C(C)C)=C(O)c1cc(I)c(F)cc1F.O=C(O)c1cc(I)c(F)cc1F.

What is the InChIKey of 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate?

The InChIKey is JMQGKSHYTJFQBU-DPRCEAHESA-N. The full InChI is InChI=1S/C17H20F2INO4.C7H3F2IO2/c1-4-25-17(24)11(7-21-15(8-22)9(2)3)16(23)10-5-14(20)13(19)6-12(10)18;8-4-2-5(9)6(10)1-3(4)7(11)12/h5-7,9,15,22-23H,4,8H2,1-3H3;1-2H,(H,11,12)/b16-11?,21-7+;/t15-;/m1./s1.

What are the key properties of 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate?

2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate has a molecular weight of 751.25 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate is sourced from PubChem (CID 159228519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).