(2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine

C26H36FNO — CID 126711119

About (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine

(2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine (PubChem CID 126711119) has the molecular formula C26H36FNO and a molecular weight of 397.58 g/mol. Its IUPAC name is (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
• PubChem CID: 126711119
• Molecular Formula: C26H36FNO
• Molecular Weight: 397.58 g/mol
• Exact Mass: 397.28
• IUPAC Name: (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
• SMILES: C=C(OCC(C)F)/C(C)=C(\C=C/C)CN(CC)Cc1ccc(C(=C)/C=C\C)cc1
• InChI: InChI=1S/C26H36FNO/c1-8-11-20(4)25-15-13-24(14-16-25)17-28(10-3)18-26(12-9-2)22(6)23(7)29-19-21(5)27/h8-9,11-16,21H,4,7,10,17-19H2,1-3,5-6H3/b11-8-,12-9-,26-22+
• InChIKey: UFYWFYAGJZBXHK-QOZZBOSQSA-N
• XLogP: 6.88
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.58
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?

The IUPAC name of (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine (CID 126711119) is (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine.

What is the SMILES notation for (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?

The canonical SMILES for (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine is C=C(OCC(C)F)/C(C)=C(\C=C/C)CN(CC)Cc1ccc(C(=C)/C=C\C)cc1.

What is the InChIKey of (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?

The InChIKey is UFYWFYAGJZBXHK-QOZZBOSQSA-N. The full InChI is InChI=1S/C26H36FNO/c1-8-11-20(4)25-15-13-24(14-16-25)17-28(10-3)18-26(12-9-2)22(6)23(7)29-19-21(5)27/h8-9,11-16,21H,4,7,10,17-19H2,1-3,5-6H3/b11-8-,12-9-,26-22+.

What are the key properties of (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?

(2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine has a molecular weight of 397.58 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-ethyl-4-(2-fluoropropoxy)-3-methyl-N-[[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine is sourced from PubChem (CID 126711119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).