ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane

C46H56N2O4 — CID 145290843

About ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane

ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane (PubChem CID 145290843) has the molecular formula C46H56N2O4 and a molecular weight of 700.96 g/mol. Its IUPAC name is ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane.

Molecular Properties

• Compound Name: ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane
• PubChem CID: 145290843
• Molecular Formula: C46H56N2O4
• Molecular Weight: 700.96 g/mol
• Exact Mass: 700.42
• IUPAC Name: ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane
• SMILES: 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)C=C)c1.CC.CCC
• InChI: InChI=1S/C41H42N2O4.C3H8.C2H6/c1-8-15-34(10-3)42(38-19-13-17-32(29-38)25-27-46-40(44)12-5)36-21-23-37(24-22-36)43(35(11-4)16-9-2)39-20-14-18-33(30-39)26-28-47-41(45)31(6)7;1-3-2;1-2/h8-24,29-30H,1-6,25-28H2,7H3;3H2,1-2H3;1-2H3/b34-15+,35-16+
• InChIKey: VXTVFQXIDLKQQG-GHRVEBRNSA-N
• XLogP: 11.85
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.96
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane?

The IUPAC name of ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane (CID 145290843) is ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane.

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

The canonical SMILES for ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane is 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)C=C)c1.CC.CCC.

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

The InChIKey is VXTVFQXIDLKQQG-GHRVEBRNSA-N. The full InChI is InChI=1S/C41H42N2O4.C3H8.C2H6/c1-8-15-34(10-3)42(38-19-13-17-32(29-38)25-27-46-40(44)12-5)36-21-23-37(24-22-36)43(35(11-4)16-9-2)39-20-14-18-33(30-39)26-28-47-41(45)31(6)7;1-3-2;1-2/h8-24,29-30H,1-6,25-28H2,7H3;3H2,1-2H3;1-2H3/b34-15+,35-16+;;.

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

ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane has a molecular weight of 700.96 g/mol, XLogP of 11.85, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane is sourced from PubChem (CID 145290843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).