(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid

C20H19BrINO6 — CID 23948500

About (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid (PubChem CID 23948500) has the molecular formula C20H19BrINO6 and a molecular weight of 576.18 g/mol. Its IUPAC name is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid.

Molecular Properties

• Compound Name: (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
• PubChem CID: 23948500
• Molecular Formula: C20H19BrINO6
• Molecular Weight: 576.18 g/mol
• Exact Mass: 574.94
• IUPAC Name: (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
• SMILES: CCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(I)ccc1O
• InChI: InChI=1S/C20H19BrINO6/c1-2-28-17(9-10-18(25)26)19(15-11-13(22)5-8-16(15)24)29-20(27)23-14-6-3-12(21)4-7-14/h3-11,17,19,24H,2H2,1H3,(H,23,27)(H,25,26)/b10-9+/t17-,19-/m1/s1
• InChIKey: HHSNCSYTRQMECE-BBSZANLASA-N
• XLogP: 5.09
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.18
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid?

The IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid (CID 23948500) is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid.

What is the SMILES notation for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid?

The canonical SMILES for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid is CCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(I)ccc1O.

What is the InChIKey of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid?

The InChIKey is HHSNCSYTRQMECE-BBSZANLASA-N. The full InChI is InChI=1S/C20H19BrINO6/c1-2-28-17(9-10-18(25)26)19(15-11-13(22)5-8-16(15)24)29-20(27)23-14-6-3-12(21)4-7-14/h3-11,17,19,24H,2H2,1H3,(H,23,27)(H,25,26)/b10-9+/t17-,19-/m1/s1.

What are the key properties of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid?

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid has a molecular weight of 576.18 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid is sourced from PubChem (CID 23948500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).