methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

C28H36FNO3 — CID 145355656

About methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (PubChem CID 145355656) has the molecular formula C28H36FNO3 and a molecular weight of 453.60 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
• PubChem CID: 145355656
• Molecular Formula: C28H36FNO3
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.27
• IUPAC Name: methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
• SMILES: C=C(C(=C\CC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(F)cc1)C(/C=C\OCC)=C\C
• InChI: InChI=1S/C28H36FNO3/c1-7-11-24(21-25(12-8-2)28(31)32-6)22(5)30(27(9-3)18-20-33-10-4)19-17-23-13-15-26(29)16-14-23/h8-9,11-16,18,20-21H,5,7,10,17,19H2,1-4,6H3/b12-8-,20-18-,24-11-,25-21+,27-9-
• InChIKey: OQPAIIFKJUTYKD-BPHLEHKZSA-N
• XLogP: 6.65
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.60
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?

The IUPAC name of methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (CID 145355656) is methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?

The canonical SMILES for methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is C=C(C(=C\CC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(F)cc1)C(/C=C\OCC)=C\C.

What is the InChIKey of methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?

The InChIKey is OQPAIIFKJUTYKD-BPHLEHKZSA-N. The full InChI is InChI=1S/C28H36FNO3/c1-7-11-24(21-25(12-8-2)28(31)32-6)22(5)30(27(9-3)18-20-33-10-4)19-17-23-13-15-26(29)16-14-23/h8-9,11-16,18,20-21H,5,7,10,17,19H2,1-4,6H3/b12-8-,20-18-,24-11-,25-21+,27-9-.

What are the key properties of methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?

methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate has a molecular weight of 453.60 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is sourced from PubChem (CID 145355656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).