4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol

C33H44N2O3 — CID 138493190

About 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol

4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol (PubChem CID 138493190) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol.

Molecular Properties

• Compound Name: 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol
• PubChem CID: 138493190
• Molecular Formula: C33H44N2O3
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol
• SMILES: C=C/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCNCCC2(C)CCNC2)cc1
• InChI: InChI=1S/C33H44N2O3/c1-4-5-6-8-26(2)31(9-7-23-36)32(27-10-14-29(37)15-11-27)28-12-16-30(17-13-28)38-24-22-34-20-18-33(3)19-21-35-25-33/h4-6,8,10-17,34-37H,1,7,9,18-25H2,2-3H3/b6-5-,26-8+,32-31-
• InChIKey: RMVWELXBEBHDKP-UPSGHDRZSA-N
• XLogP: 6.01
• TPSA: 73.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol?

The IUPAC name of 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol (CID 138493190) is 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol.

What is the SMILES notation for 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol?

The canonical SMILES for 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol is C=C/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCNCCC2(C)CCNC2)cc1.

What is the InChIKey of 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol?

The InChIKey is RMVWELXBEBHDKP-UPSGHDRZSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-4-5-6-8-26(2)31(9-7-23-36)32(27-10-14-29(37)15-11-27)28-12-16-30(17-13-28)38-24-22-34-20-18-33(3)19-21-35-25-33/h4-6,8,10-17,34-37H,1,7,9,18-25H2,2-3H3/b6-5-,26-8+,32-31-.

What are the key properties of 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol?

4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol has a molecular weight of 516.73 g/mol, XLogP of 6.01, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-[2-[2-(3-methylpyrrolidin-3-yl)ethylamino]ethoxy]phenyl]octa-1,3,5,7-tetraenyl]phenol is sourced from PubChem (CID 138493190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).