(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

C24H27IO6 — CID 87841665

About (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 87841665) has the molecular formula C24H27IO6 and a molecular weight of 538.38 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• PubChem CID: 87841665
• Molecular Formula: C24H27IO6
• Molecular Weight: 538.38 g/mol
• Exact Mass: 538.09
• IUPAC Name: (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OC/C=C/C#CC2(OC)C=CC=C(OC)C2)c(I)c1)C(=O)O
• InChI: InChI=1S/C24H27IO6/c1-4-30-22(23(26)27)16-18-10-11-21(20(25)15-18)31-14-7-5-6-12-24(29-3)13-8-9-19(17-24)28-2/h5,7-11,13,15,22H,4,14,16-17H2,1-3H3,(H,26,27)/b7-5+/t22-,24?/m0/s1
• InChIKey: YSWLVUVQFPLBDN-VDGVVHNXSA-N
• XLogP: 4.14
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.38
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 87841665) is (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C/C#CC2(OC)C=CC=C(OC)C2)c(I)c1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The InChIKey is YSWLVUVQFPLBDN-VDGVVHNXSA-N. The full InChI is InChI=1S/C24H27IO6/c1-4-30-22(23(26)27)16-18-10-11-21(20(25)15-18)31-14-7-5-6-12-24(29-3)13-8-9-19(17-24)28-2/h5,7-11,13,15,22H,4,14,16-17H2,1-3H3,(H,26,27)/b7-5+/t22-,24?/m0/s1.

What are the key properties of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 538.38 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).