3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one

C24H34FNO — CID 166689092

About 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one

3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one (PubChem CID 166689092) has the molecular formula C24H34FNO and a molecular weight of 371.54 g/mol. Its IUPAC name is 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one
• PubChem CID: 166689092
• Molecular Formula: C24H34FNO
• Molecular Weight: 371.54 g/mol
• Exact Mass: 371.26
• IUPAC Name: 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one
• SMILES: C=C(/C=C(\C)C1C=CC(F)=CC1)C1=C(CC)C1(CCC)CCC(N)C(C)=O
• InChI: InChI=1S/C24H34FNO/c1-6-13-24(14-12-22(26)18(5)27)21(7-2)23(24)17(4)15-16(3)19-8-10-20(25)11-9-19/h8,10-11,15,19,22H,4,6-7,9,12-14,26H2,1-3,5H3/b16-15+
• InChIKey: MFZRCWVLELGMQD-FOCLMDBBSA-N
• XLogP: 6.12
• TPSA: 43.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one?

The IUPAC name of 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one (CID 166689092) is 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one.

What is the SMILES notation for 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one?

The canonical SMILES for 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one is C=C(/C=C(\C)C1C=CC(F)=CC1)C1=C(CC)C1(CCC)CCC(N)C(C)=O.

What is the InChIKey of 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one?

The InChIKey is MFZRCWVLELGMQD-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H34FNO/c1-6-13-24(14-12-22(26)18(5)27)21(7-2)23(24)17(4)15-16(3)19-8-10-20(25)11-9-19/h8,10-11,15,19,22H,4,6-7,9,12-14,26H2,1-3,5H3/b16-15+.

What are the key properties of 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one?

3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one has a molecular weight of 371.54 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one is sourced from PubChem (CID 166689092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).