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

C21H19Br2NO7 — CID 23807760

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

(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid (PubChem CID 23807760) has the molecular formula C21H19Br2NO7 and a molecular weight of 557.19 g/mol. Its IUPAC name is (E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid.

Molecular Properties

• Compound Name: (E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
• PubChem CID: 23807760
• Molecular Formula: C21H19Br2NO7
• Molecular Weight: 557.19 g/mol
• Exact Mass: 554.95
• IUPAC Name: (E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
• SMILES: CO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C21H19Br2NO7/c1-11(25)12-3-5-14(6-4-12)24-21(29)31-20(17(30-2)7-8-18(26)27)15-9-13(22)10-16(23)19(15)28/h3-10,17,20,28H,1-2H3,(H,24,29)(H,26,27)/b8-7+/t17-,20-/m1/s1
• InChIKey: INEWMFIWXZIMQK-JCTQASJRSA-N
• XLogP: 5.07
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.19
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid?

The IUPAC name of (E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid (CID 23807760) is (E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid.

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

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

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

The InChIKey is INEWMFIWXZIMQK-JCTQASJRSA-N. The full InChI is InChI=1S/C21H19Br2NO7/c1-11(25)12-3-5-14(6-4-12)24-21(29)31-20(17(30-2)7-8-18(26)27)15-9-13(22)10-16(23)19(15)28/h3-10,17,20,28H,1-2H3,(H,24,29)(H,26,27)/b8-7+/t17-,20-/m1/s1.

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

(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid has a molecular weight of 557.19 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid is sourced from PubChem (CID 23807760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).