4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid

C37H53NO3 — CID 70216590

About 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid

4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid (PubChem CID 70216590) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid
• PubChem CID: 70216590
• Molecular Formula: C37H53NO3
• Molecular Weight: 559.84 g/mol
• Exact Mass: 559.40
• IUPAC Name: 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid
• SMILES: CCCCCCCCCCCCC/C=C(/C(=O)Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C37H53NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-31(34(39)38-30-22-19-28(20-23-30)35(40)41)29-21-24-32-33(27-29)37(4,5)26-25-36(32,2)3/h18-24,27H,6-17,25-26H2,1-5H3,(H,38,39)(H,40,41)/b31-18+
• InChIKey: FPRPMKARQDYERC-FDAWAROLSA-N
• XLogP: 10.46
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.84
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid?

The IUPAC name of 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid (CID 70216590) is 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid is CCCCCCCCCCCCC/C=C(/C(=O)Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid?

The InChIKey is FPRPMKARQDYERC-FDAWAROLSA-N. The full InChI is InChI=1S/C37H53NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-31(34(39)38-30-22-19-28(20-23-30)35(40)41)29-21-24-32-33(27-29)37(4,5)26-25-36(32,2)3/h18-24,27H,6-17,25-26H2,1-5H3,(H,38,39)(H,40,41)/b31-18+.

What are the key properties of 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid?

4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid has a molecular weight of 559.84 g/mol, XLogP of 10.46, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 70216590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).