2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C33H35NO5 — CID 143690361

About 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 143690361) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 143690361
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: C=C/C=C(\C=C)OCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C33H35NO5/c1-6-12-24(7-2)37-17-18-38-32(36)29-22(3)34-27-20-33(4,5)21-28(35)31(27)30(29)23-13-11-16-26(19-23)39-25-14-9-8-10-15-25/h6-16,19,30,34H,1-2,17-18,20-21H2,3-5H3/b24-12+
• InChIKey: YVJKNCUXFQHFNP-WYMPLXKRSA-N
• XLogP: 6.90
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 143690361) is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is C=C/C=C(\C=C)OCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is YVJKNCUXFQHFNP-WYMPLXKRSA-N. The full InChI is InChI=1S/C33H35NO5/c1-6-12-24(7-2)37-17-18-38-32(36)29-22(3)34-27-20-33(4,5)21-28(35)31(27)30(29)23-13-11-16-26(19-23)39-25-14-9-8-10-15-25/h6-16,19,30,34H,1-2,17-18,20-21H2,3-5H3/b24-12+.

What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 143690361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).