2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C32H43NO4 — CID 142368171

About 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 142368171) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 142368171
• Molecular Formula: C32H43NO4
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.32
• IUPAC Name: 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CC.COC(CO)OC.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C26H27NO.C4H10O3.C2H6/c28-23-13-15-25-21(18-23)10-14-24(19-6-2-1-3-7-19)26(25)20-8-11-22(12-9-20)27-16-4-5-17-27;1-6-4(3-5)7-2;1-2/h1-3,6-9,11-13,15,18,24,26,28H,4-5,10,14,16-17H2;4-5H,3H2,1-2H3;1-2H3/t24-,26+;;/m1../s1
• InChIKey: NOUIZGBIERYDGI-RUOOAJOPSA-N
• XLogP: 6.48
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 142368171) is 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is CC.COC(CO)OC.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCCC2)cc1.

What is the InChIKey of 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is NOUIZGBIERYDGI-RUOOAJOPSA-N. The full InChI is InChI=1S/C26H27NO.C4H10O3.C2H6/c28-23-13-15-25-21(18-23)10-14-24(19-6-2-1-3-7-19)26(25)20-8-11-22(12-9-20)27-16-4-5-17-27;1-6-4(3-5)7-2;1-2/h1-3,6-9,11-13,15,18,24,26,28H,4-5,10,14,16-17H2;4-5H,3H2,1-2H3;1-2H3/t24-,26+;;/m1../s1.

What are the key properties of 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 505.70 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 142368171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).