3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid

C32H37NO6 — CID 67584479

About 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid

3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid (PubChem CID 67584479) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid.

Molecular Properties

• Compound Name: 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
• PubChem CID: 67584479
• Molecular Formula: C32H37NO6
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.26
• IUPAC Name: 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
• SMILES: CCc1c(C(=O)O)cccc1-c1ccc(OCCCCCCCCc2ccc(OC)cc2)c(/C=C/C(=O)O)n1
• InChI: InChI=1S/C32H37NO6/c1-3-25-26(12-10-13-27(25)32(36)37)28-18-20-30(29(33-28)19-21-31(34)35)39-22-9-7-5-4-6-8-11-23-14-16-24(38-2)17-15-23/h10,12-21H,3-9,11,22H2,1-2H3,(H,34,35)(H,36,37)/b21-19+
• InChIKey: BPVBFQXMRVGRHR-XUTLUUPISA-N
• XLogP: 7.08
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid?

The IUPAC name of 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid (CID 67584479) is 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid.

What is the SMILES notation for 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid?

The canonical SMILES for 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid is CCc1c(C(=O)O)cccc1-c1ccc(OCCCCCCCCc2ccc(OC)cc2)c(/C=C/C(=O)O)n1.

What is the InChIKey of 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid?

The InChIKey is BPVBFQXMRVGRHR-XUTLUUPISA-N. The full InChI is InChI=1S/C32H37NO6/c1-3-25-26(12-10-13-27(25)32(36)37)28-18-20-30(29(33-28)19-21-31(34)35)39-22-9-7-5-4-6-8-11-23-14-16-24(38-2)17-15-23/h10,12-21H,3-9,11,22H2,1-2H3,(H,34,35)(H,36,37)/b21-19+.

What are the key properties of 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid?

3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid has a molecular weight of 531.65 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid is sourced from PubChem (CID 67584479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).