2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid

C46H42O9 — CID 10283812

About 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid (PubChem CID 10283812) has the molecular formula C46H42O9 and a molecular weight of 738.83 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid
• PubChem CID: 10283812
• Molecular Formula: C46H42O9
• Molecular Weight: 738.83 g/mol
• Exact Mass: 738.28
• IUPAC Name: 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid
• SMILES: CCOC(=O)C(O)c1ccc(OC/C=C(/C)C#Cc2ccc3c(c2)C(=O)c2cc(C#C/C(C)=C/COc4ccc(CC(OCC)C(=O)O)cc4)ccc2-3)cc1
• InChI: InChI=1S/C46H42O9/c1-5-52-42(45(49)50)29-34-11-17-36(18-12-34)54-25-23-30(3)7-9-32-13-21-38-39-22-14-33(28-41(39)44(48)40(38)27-32)10-8-31(4)24-26-55-37-19-15-35(16-20-37)43(47)46(51)53-6-2/h11-24,27-28,42-43,47H,5-6,25-26,29H2,1-4H3,(H,49,50)/b30-23+,31-24-
• InChIKey: FOQXBDKXKWXIIJ-QQBSVYAASA-N
• XLogP: 7.28
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.83
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid (CID 10283812) is 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid is CCOC(=O)C(O)c1ccc(OC/C=C(/C)C#Cc2ccc3c(c2)C(=O)c2cc(C#C/C(C)=C/COc4ccc(CC(OCC)C(=O)O)cc4)ccc2-3)cc1.

What is the InChIKey of 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid?

The InChIKey is FOQXBDKXKWXIIJ-QQBSVYAASA-N. The full InChI is InChI=1S/C46H42O9/c1-5-52-42(45(49)50)29-34-11-17-36(18-12-34)54-25-23-30(3)7-9-32-13-21-38-39-22-14-33(28-41(39)44(48)40(38)27-32)10-8-31(4)24-26-55-37-19-15-35(16-20-37)43(47)46(51)53-6-2/h11-24,27-28,42-43,47H,5-6,25-26,29H2,1-4H3,(H,49,50)/b30-23+,31-24-.

What are the key properties of 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid has a molecular weight of 738.83 g/mol, XLogP of 7.28, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid is sourced from PubChem (CID 10283812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).