[(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C27H35NO5 — CID 58023118

About [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 58023118) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 58023118
• Molecular Formula: C27H35NO5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.25
• IUPAC Name: [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: CCOC(=O)CNc1cc(OC)c(C)cc1[C@@H]1CCc2cc(OC(=O)C(C)(C)C)ccc2C1
• InChI: InChI=1S/C27H35NO5/c1-7-32-25(29)16-28-23-15-24(31-6)17(2)12-22(23)20-9-8-19-14-21(11-10-18(19)13-20)33-26(30)27(3,4)5/h10-12,14-15,20,28H,7-9,13,16H2,1-6H3/t20-/m1/s1
• InChIKey: MMLUVFNDZDIDDN-HXUWFJFHSA-N
• XLogP: 5.20
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 58023118) is [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CCOC(=O)CNc1cc(OC)c(C)cc1[C@@H]1CCc2cc(OC(=O)C(C)(C)C)ccc2C1.

What is the InChIKey of [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is MMLUVFNDZDIDDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35NO5/c1-7-32-25(29)16-28-23-15-24(31-6)17(2)12-22(23)20-9-8-19-14-21(11-10-18(19)13-20)33-26(30)27(3,4)5/h10-12,14-15,20,28H,7-9,13,16H2,1-6H3/t20-/m1/s1.

What are the key properties of [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

[(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 453.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[2-[(2-ethoxy-2-oxoethyl)amino]-4-methoxy-5-methylphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58023118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).