6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

C41H38ClNO8 — CID 4103491

About 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 4103491) has the molecular formula C41H38ClNO8 and a molecular weight of 708.21 g/mol. Its IUPAC name is 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 4103491
• Molecular Formula: C41H38ClNO8
• Molecular Weight: 708.21 g/mol
• Exact Mass: 707.23
• IUPAC Name: 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(Cl)c1O
• InChI: InChI=1S/C41H38ClNO8/c1-51-32-20-24(19-31(42)38(32)48)36-26-16-17-27-35(40(50)43(39(27)49)18-10-4-9-15-34(45)46)29(26)21-30-37(47)28(23-11-5-2-6-12-23)22-33(44)41(30,36)25-13-7-3-8-14-25/h2-3,5-8,11-14,16,19-20,22,27,29-30,35-36,48H,4,9-10,15,17-18,21H2,1H3,(H,45,46)
• InChIKey: PKPFVNYYXNPVEA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.21
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 4103491) is 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid is COc1cc(C2C3=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(Cl)c1O.

What is the InChIKey of 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The InChIKey is PKPFVNYYXNPVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClNO8/c1-51-32-20-24(19-31(42)38(32)48)36-26-16-17-27-35(40(50)43(39(27)49)18-10-4-9-15-34(45)46)29(26)21-30-37(47)28(23-11-5-2-6-12-23)22-33(44)41(30,36)25-13-7-3-8-14-25/h2-3,5-8,11-14,16,19-20,22,27,29-30,35-36,48H,4,9-10,15,17-18,21H2,1H3,(H,45,46).

What are the key properties of 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 708.21 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 4103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).