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

C33H42N2O5 — CID 66987177

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

4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987177) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• PubChem CID: 66987177
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: 4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• SMILES: CN(C)CC(C)(C)CN(C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N2O5/c1-32(2,3)40-31(38)35(23-33(4,5)22-34(6)7)20-25(19-24-15-17-27(18-16-24)30(36)37)21-39-29-14-10-12-26-11-8-9-13-28(26)29/h8-19H,20-23H2,1-7H3,(H,36,37)/b25-19+
• InChIKey: LABWNNIFNVAAQG-NCELDCMTSA-N
• XLogP: 6.83
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987177) is 4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

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

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

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

The InChIKey is LABWNNIFNVAAQG-NCELDCMTSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-32(2,3)40-31(38)35(23-33(4,5)22-34(6)7)20-25(19-24-15-17-27(18-16-24)30(36)37)21-39-29-14-10-12-26-11-8-9-13-28(26)29/h8-19H,20-23H2,1-7H3,(H,36,37)/b25-19+.

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

4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 546.71 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).