methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

C31H38N2O5 — CID 142688001

About methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (PubChem CID 142688001) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
• PubChem CID: 142688001
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)CN(CCN(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H38N2O5/c1-31(2,3)38-30(35)33(19-18-32(4)5)21-24(20-23-14-16-26(17-15-23)29(34)36-6)22-37-28-13-9-11-25-10-7-8-12-27(25)28/h7-17,20H,18-19,21-22H2,1-6H3/b24-20-
• InChIKey: VFVVTHOWJNNGRL-GFMRDNFCSA-N
• XLogP: 5.89
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (CID 142688001) is methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)CN(CCN(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The InChIKey is VFVVTHOWJNNGRL-GFMRDNFCSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-31(2,3)38-30(35)33(19-18-32(4)5)21-24(20-23-14-16-26(17-15-23)29(34)36-6)22-37-28-13-9-11-25-10-7-8-12-27(25)28/h7-17,20H,18-19,21-22H2,1-6H3/b24-20-.

What are the key properties of methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate has a molecular weight of 518.65 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is sourced from PubChem (CID 142688001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).