4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

C40H37NO8 — CID 4146550

About 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 4146550) has the molecular formula C40H37NO8 and a molecular weight of 659.74 g/mol. Its IUPAC name is 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4146550
• Molecular Formula: C40H37NO8
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.25
• IUPAC Name: 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3ccccc3OCCO)C2C1=O
• InChI: InChI=1S/C40H37NO8/c42-20-21-49-32-15-8-7-14-27(32)36-26-17-18-28-35(39(48)41(38(28)47)19-9-16-34(44)45)30(26)22-31-37(46)29(24-10-3-1-4-11-24)23-33(43)40(31,36)25-12-5-2-6-13-25/h1-8,10-15,17,23,28,30-31,35-36,42H,9,16,18-22H2,(H,44,45)
• InChIKey: LOUZSVDOZQOWSM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 4146550) is 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3ccccc3OCCO)C2C1=O.

What is the InChIKey of 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is LOUZSVDOZQOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO8/c42-20-21-49-32-15-8-7-14-27(32)36-26-17-18-28-35(39(48)41(38(28)47)19-9-16-34(44)45)30(26)22-31-37(46)29(24-10-3-1-4-11-24)23-33(43)40(31,36)25-12-5-2-6-13-25/h1-8,10-15,17,23,28,30-31,35-36,42H,9,16,18-22H2,(H,44,45).

What are the key properties of 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 659.74 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4146550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).