(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid

C20H18Br3NO6 — CID 23836427

About (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid (PubChem CID 23836427) has the molecular formula C20H18Br3NO6 and a molecular weight of 608.08 g/mol. Its IUPAC name is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid.

Molecular Properties

• Compound Name: (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
• PubChem CID: 23836427
• Molecular Formula: C20H18Br3NO6
• Molecular Weight: 608.08 g/mol
• Exact Mass: 604.87
• IUPAC Name: (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
• SMILES: CCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C20H18Br3NO6/c1-2-29-16(7-8-17(25)26)19(14-9-12(22)10-15(23)18(14)27)30-20(28)24-13-5-3-11(21)4-6-13/h3-10,16,19,27H,2H2,1H3,(H,24,28)(H,25,26)/b8-7+/t16-,19-/m1/s1
• InChIKey: HGTZRQIUABEOAI-XANICSHESA-N
• XLogP: 6.02
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.08
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid?

The IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid (CID 23836427) is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid.

What is the SMILES notation for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid?

The canonical SMILES for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid is CCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O.

What is the InChIKey of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid?

The InChIKey is HGTZRQIUABEOAI-XANICSHESA-N. The full InChI is InChI=1S/C20H18Br3NO6/c1-2-29-16(7-8-17(25)26)19(14-9-12(22)10-15(23)18(14)27)30-20(28)24-13-5-3-11(21)4-6-13/h3-10,16,19,27H,2H2,1H3,(H,24,28)(H,25,26)/b8-7+/t16-,19-/m1/s1.

What are the key properties of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid?

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid has a molecular weight of 608.08 g/mol, XLogP of 6.02, 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]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid is sourced from PubChem (CID 23836427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).