(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid

C28H21Br2NO6 — CID 23976516

About (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid

(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid (PubChem CID 23976516) has the molecular formula C28H21Br2NO6 and a molecular weight of 627.29 g/mol. Its IUPAC name is (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid
• PubChem CID: 23976516
• Molecular Formula: C28H21Br2NO6
• Molecular Weight: 627.29 g/mol
• Exact Mass: 624.97
• IUPAC Name: (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid
• SMILES: O=C(O)/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C28H21Br2NO6/c29-18-15-21(26(34)22(30)16-18)27(24(13-14-25(32)33)36-19-9-2-1-3-10-19)37-28(35)31-23-12-6-8-17-7-4-5-11-20(17)23/h1-16,24,27,34H,(H,31,35)(H,32,33)/b14-13+/t24-,27-/m0/s1
• InChIKey: AVEWRFPNHYECJD-FOIRAZDFSA-N
• XLogP: 7.45
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.29
LogP ≤ 5	7.45
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,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid?

The IUPAC name of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid (CID 23976516) is (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid.

What is the SMILES notation for (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid?

The canonical SMILES for (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid is O=C(O)/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(Br)cc(Br)c1O.

What is the InChIKey of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid?

The InChIKey is AVEWRFPNHYECJD-FOIRAZDFSA-N. The full InChI is InChI=1S/C28H21Br2NO6/c29-18-15-21(26(34)22(30)16-18)27(24(13-14-25(32)33)36-19-9-2-1-3-10-19)37-28(35)31-23-12-6-8-17-7-4-5-11-20(17)23/h1-16,24,27,34H,(H,31,35)(H,32,33)/b14-13+/t24-,27-/m0/s1.

What are the key properties of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid?

(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid has a molecular weight of 627.29 g/mol, XLogP of 7.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid is sourced from PubChem (CID 23976516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).