[2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate

C38H55FO4 — CID 145411830

About [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411830) has the molecular formula C38H55FO4 and a molecular weight of 594.85 g/mol. Its IUPAC name is [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 145411830
• Molecular Formula: C38H55FO4
• Molecular Weight: 594.85 g/mol
• Exact Mass: 594.41
• IUPAC Name: [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(c3ccc(C4=CC(F)C(CCCCC)C=C4)c(C)c3)CC2)CC1
• InChI: InChI=1S/C38H55FO4/c1-5-6-7-8-32-17-18-34(22-37(32)39)36-20-19-33(21-26(36)2)30-13-9-28(10-14-30)29-11-15-31(16-12-29)35(24-42-4)25-43-38(41)27(3)23-40/h17-22,28-32,35,37,40H,3,5-16,23-25H2,1-2,4H3
• InChIKey: JMOOHVNLLDZVJX-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411830) is [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(c3ccc(C4=CC(F)C(CCCCC)C=C4)c(C)c3)CC2)CC1.

What is the InChIKey of [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is JMOOHVNLLDZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55FO4/c1-5-6-7-8-32-17-18-34(22-37(32)39)36-20-19-33(21-26(36)2)30-13-9-28(10-14-30)29-11-15-31(16-12-29)35(24-42-4)25-43-38(41)27(3)23-40/h17-22,28-32,35,37,40H,3,5-16,23-25H2,1-2,4H3.

What are the key properties of [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 594.85 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).