(2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid

C33H31NO4 — CID 10839275

About (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid

(2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid (PubChem CID 10839275) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid
• PubChem CID: 10839275
• Molecular Formula: C33H31NO4
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.23
• IUPAC Name: (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid
• SMILES: CN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C=C/C(=O)O)cc2c(OCc3ccccc3)cccc12
• InChI: InChI=1S/C33H31NO4/c1-34(20-19-25-11-4-2-5-12-25)32(35)23-28-21-27(15-8-9-18-33(36)37)22-30-29(28)16-10-17-31(30)38-24-26-13-6-3-7-14-26/h2-18,21-22H,19-20,23-24H2,1H3,(H,36,37)/b15-8+,18-9+
• InChIKey: ZDSYHEFKGLTDRM-DUAZVESASA-N
• XLogP: 6.32
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid (CID 10839275) is (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C=C/C(=O)O)cc2c(OCc3ccccc3)cccc12.

What is the InChIKey of (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid?

The InChIKey is ZDSYHEFKGLTDRM-DUAZVESASA-N. The full InChI is InChI=1S/C33H31NO4/c1-34(20-19-25-11-4-2-5-12-25)32(35)23-28-21-27(15-8-9-18-33(36)37)22-30-29(28)16-10-17-31(30)38-24-26-13-6-3-7-14-26/h2-18,21-22H,19-20,23-24H2,1H3,(H,36,37)/b15-8+,18-9+.

What are the key properties of (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid?

(2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid has a molecular weight of 505.61 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 10839275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).