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

C34H35NO6 — CID 66987045

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

4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987045) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• PubChem CID: 66987045
• Molecular Formula: C34H35NO6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(O)cc1)C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12
• InChI: InChI=1S/C34H35NO6/c1-34(2,3)41-33(39)35(20-19-24-13-17-29(36)18-14-24)22-26(21-25-11-15-28(16-12-25)32(37)38)23-40-31-10-6-8-27-7-4-5-9-30(27)31/h4-18,21,36H,19-20,22-23H2,1-3H3,(H,37,38)/b26-21+
• InChIKey: JJDXJOIDQDCBHP-YYADALCUSA-N
• XLogP: 7.19
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987045) is 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

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

The canonical SMILES for 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is CC(C)(C)OC(=O)N(CCc1ccc(O)cc1)C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12.

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

The InChIKey is JJDXJOIDQDCBHP-YYADALCUSA-N. The full InChI is InChI=1S/C34H35NO6/c1-34(2,3)41-33(39)35(20-19-24-13-17-29(36)18-14-24)22-26(21-25-11-15-28(16-12-25)32(37)38)23-40-31-10-6-8-27-7-4-5-9-30(27)31/h4-18,21,36H,19-20,22-23H2,1-3H3,(H,37,38)/b26-21+.

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

4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 553.66 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[[2-(4-hydroxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).