(E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid

C70H80N2O10S2 — CID 90097051

About (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid (PubChem CID 90097051) has the molecular formula C70H80N2O10S2 and a molecular weight of 1173.55 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
• PubChem CID: 90097051
• Molecular Formula: C70H80N2O10S2
• Molecular Weight: 1173.55 g/mol
• Exact Mass: 1172.53
• IUPAC Name: (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
• SMILES: CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c3ccc(-c4sc(-c5sc(/C=C(\C#N)C(=O)O)c6c5OCCO6)c5c4OCCO5)cc3)cc2)c(OCCCCCC)c1
• InChI: InChI=1S/C70H80N2O10S2/c1-5-9-13-17-37-75-56-33-35-58(60(46-56)77-39-19-15-11-7-3)49-21-27-53(28-22-49)72(54-29-23-50(24-30-54)59-36-34-57(76-38-18-14-10-6-2)47-61(59)78-40-20-16-12-8-4)55-31-25-51(26-32-55)67-65-66(82-44-43-81-65)69(84-67)68-64-63(79-41-42-80-64)62(83-68)45-52(48-71)70(73)74/h21-36,45-47H,5-20,37-44H2,1-4H3,(H,73,74)/b52-45+
• InChIKey: VQULVGRHQQUDIL-NTPVXQSTSA-N
• XLogP: 19.32
• TPSA: 138.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.55
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid (CID 90097051) is (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid is CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c3ccc(-c4sc(-c5sc(/C=C(\C#N)C(=O)O)c6c5OCCO6)c5c4OCCO5)cc3)cc2)c(OCCCCCC)c1.

What is the InChIKey of (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?

The InChIKey is VQULVGRHQQUDIL-NTPVXQSTSA-N. The full InChI is InChI=1S/C70H80N2O10S2/c1-5-9-13-17-37-75-56-33-35-58(60(46-56)77-39-19-15-11-7-3)49-21-27-53(28-22-49)72(54-29-23-50(24-30-54)59-36-34-57(76-38-18-14-10-6-2)47-61(59)78-40-20-16-12-8-4)55-31-25-51(26-32-55)67-65-66(82-44-43-81-65)69(84-67)68-64-63(79-41-42-80-64)62(83-68)45-52(48-71)70(73)74/h21-36,45-47H,5-20,37-44H2,1-4H3,(H,73,74)/b52-45+.

What are the key properties of (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid has a molecular weight of 1173.55 g/mol, XLogP of 19.32, 33 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[7-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 90097051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).