4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C31H31NO5S — CID 66987171

About 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987171) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• PubChem CID: 66987171
• Molecular Formula: C31H31NO5S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.19
• IUPAC Name: 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12)Cc1cccs1
• InChI: InChI=1S/C31H31NO5S/c1-31(2,3)37-30(35)32(20-26-10-7-17-38-26)19-23(18-22-13-15-25(16-14-22)29(33)34)21-36-28-12-6-9-24-8-4-5-11-27(24)28/h4-18H,19-21H2,1-3H3,(H,33,34)/b23-18+
• InChIKey: WMULOFGGNAZXSZ-PTGBLXJZSA-N
• XLogP: 7.50
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987171) is 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is CC(C)(C)OC(=O)N(C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12)Cc1cccs1.

What is the InChIKey of 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The InChIKey is WMULOFGGNAZXSZ-PTGBLXJZSA-N. The full InChI is InChI=1S/C31H31NO5S/c1-31(2,3)37-30(35)32(20-26-10-7-17-38-26)19-23(18-22-13-15-25(16-14-22)29(33)34)21-36-28-12-6-9-24-8-4-5-11-27(24)28/h4-18H,19-21H2,1-3H3,(H,33,34)/b23-18+.

What are the key properties of 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 529.66 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).