2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene

C43H48N2O4 — CID 145306219

About 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene

2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene (PubChem CID 145306219) has the molecular formula C43H48N2O4 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene
• PubChem CID: 145306219
• Molecular Formula: C43H48N2O4
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.36
• IUPAC Name: 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene
• SMILES: C=C(C)C.C=C/C=C(\C=C)N(c1ccc(N(/C(C=C)=C/C=C)c2cccc(CCOC(=O)C(=C)C)c2)cc1)c1cccc(CCOC=O)c1
• InChI: InChI=1S/C39H40N2O4.C4H8/c1-7-13-33(9-3)40(37-17-11-15-31(27-37)23-25-44-29-42)35-19-21-36(22-20-35)41(34(10-4)14-8-2)38-18-12-16-32(28-38)24-26-45-39(43)30(5)6;1-4(2)3/h7-22,27-29H,1-5,23-26H2,6H3;1H2,2-3H3/b33-13+,34-14+
• InChIKey: KWFBITZBISCXDF-ZUMGBZSBSA-N
• XLogP: 10.43
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene?

The IUPAC name of 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene (CID 145306219) is 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene.

What is the SMILES notation for 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene?

The canonical SMILES for 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene is C=C(C)C.C=C/C=C(\C=C)N(c1ccc(N(/C(C=C)=C/C=C)c2cccc(CCOC(=O)C(=C)C)c2)cc1)c1cccc(CCOC=O)c1.

What is the InChIKey of 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene?

The InChIKey is KWFBITZBISCXDF-ZUMGBZSBSA-N. The full InChI is InChI=1S/C39H40N2O4.C4H8/c1-7-13-33(9-3)40(37-17-11-15-31(27-37)23-25-44-29-42)35-19-21-36(22-20-35)41(34(10-4)14-8-2)38-18-12-16-32(28-38)24-26-45-39(43)30(5)6;1-4(2)3/h7-22,27-29H,1-5,23-26H2,6H3;1H2,2-3H3/b33-13+,34-14+;.

What are the key properties of 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene?

2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene has a molecular weight of 656.87 g/mol, XLogP of 10.43, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene is sourced from PubChem (CID 145306219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).