[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate

C33H37NO8 — CID 137454160

About [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate

[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate (PubChem CID 137454160) has the molecular formula C33H37NO8 and a molecular weight of 575.66 g/mol. Its IUPAC name is [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate.

Molecular Properties

• Compound Name: [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate
• PubChem CID: 137454160
• Molecular Formula: C33H37NO8
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.25
• IUPAC Name: [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate
• SMILES: C=CC(=O)Nc1ccc(C(=O)OC2=CC=C(OCOCc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)cc1
• InChI: InChI=1S/C33H37NO8/c1-3-31(35)34-27-13-11-26(12-14-27)33(37)42-30-19-17-29(18-20-30)41-24-38-23-25-9-15-28(16-10-25)39-21-7-5-6-8-22-40-32(36)4-2/h3-4,9-17,19H,1-2,5-8,18,20-24H2,(H,34,35)
• InChIKey: LVEUVDMMHHQERU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate?

The IUPAC name of [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate (CID 137454160) is [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate.

What is the SMILES notation for [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate?

The canonical SMILES for [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)OC2=CC=C(OCOCc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)cc1.

What is the InChIKey of [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate?

The InChIKey is LVEUVDMMHHQERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO8/c1-3-31(35)34-27-13-11-26(12-14-27)33(37)42-30-19-17-29(18-20-30)41-24-38-23-25-9-15-28(16-10-25)39-21-7-5-6-8-22-40-32(36)4-2/h3-4,9-17,19H,1-2,5-8,18,20-24H2,(H,34,35).

What are the key properties of [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate?

[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate has a molecular weight of 575.66 g/mol, XLogP of 6.39, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 137454160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).