3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C28H33NO4 — CID 177032511

About 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032511) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177032511
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: C/C=C(/Cc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OC)c1)N(C)CC
• InChI: InChI=1S/C28H33NO4/c1-6-21(29(3)7-2)16-19-17-25(32-4)28(26(18-19)33-5)24-13-9-11-22-20(14-15-27(30)31)10-8-12-23(22)24/h6,8-13,17-18H,7,14-16H2,1-5H3,(H,30,31)/b21-6-
• InChIKey: MEJHGHJBNHPRRQ-MPUCSWFWSA-N
• XLogP: 5.94
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032511) is 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is C/C=C(/Cc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OC)c1)N(C)CC.

What is the InChIKey of 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is MEJHGHJBNHPRRQ-MPUCSWFWSA-N. The full InChI is InChI=1S/C28H33NO4/c1-6-21(29(3)7-2)16-19-17-25(32-4)28(26(18-19)33-5)24-13-9-11-22-20(14-15-27(30)31)10-8-12-23(22)24/h6,8-13,17-18H,7,14-16H2,1-5H3,(H,30,31)/b21-6-.

What are the key properties of 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).