4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

C40H53NO10S — CID 101401457

About 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 101401457) has the molecular formula C40H53NO10S and a molecular weight of 739.93 g/mol. Its IUPAC name is 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
• PubChem CID: 101401457
• Molecular Formula: C40H53NO10S
• Molecular Weight: 739.93 g/mol
• Exact Mass: 739.34
• IUPAC Name: 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCO/N=C(/c2ccc(C(=O)O)cc2)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C40H53NO10S/c1-29-7-13-33(14-8-29)52(44,45)51-26-24-49-22-20-47-18-17-46-19-21-48-23-25-50-41-37(31-9-11-32(12-10-31)38(42)43)34-28-36-35(27-30(34)2)39(3,4)15-16-40(36,5)6/h7-14,27-28H,15-26H2,1-6H3,(H,42,43)/b41-37-
• InChIKey: CESDGQQESFFRBW-PEBWWBBQSA-N
• XLogP: 6.59
• TPSA: 139.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.93
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The IUPAC name of 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 101401457) is 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

What is the SMILES notation for 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The canonical SMILES for 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCO/N=C(/c2ccc(C(=O)O)cc2)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The InChIKey is CESDGQQESFFRBW-PEBWWBBQSA-N. The full InChI is InChI=1S/C40H53NO10S/c1-29-7-13-33(14-8-29)52(44,45)51-26-24-49-22-20-47-18-17-46-19-21-48-23-25-50-41-37(31-9-11-32(12-10-31)38(42)43)34-28-36-35(27-30(34)2)39(3,4)15-16-40(36,5)6/h7-14,27-28H,15-26H2,1-6H3,(H,42,43)/b41-37-.

What are the key properties of 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 739.93 g/mol, XLogP of 6.59, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-N-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 101401457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).