ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

C36H47NO3 — CID 11376167

About ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 11376167) has the molecular formula C36H47NO3 and a molecular weight of 541.78 g/mol. Its IUPAC name is ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
• PubChem CID: 11376167
• Molecular Formula: C36H47NO3
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.36
• IUPAC Name: ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(OCCCCNC(C)C)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
• InChI: InChI=1S/C36H47NO3/c1-8-39-34(38)27-13-11-26(12-14-27)28-16-18-33(40-22-10-9-21-37-25(2)3)30(23-28)29-15-17-31-32(24-29)36(6,7)20-19-35(31,4)5/h11-18,23-25,37H,8-10,19-22H2,1-7H3
• InChIKey: YMTLPWLXPVXARS-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

The IUPAC name of ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 11376167) is ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

What is the SMILES notation for ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

The canonical SMILES for ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCCNC(C)C)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.

What is the InChIKey of ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

The InChIKey is YMTLPWLXPVXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO3/c1-8-39-34(38)27-13-11-26(12-14-27)28-16-18-33(40-22-10-9-21-37-25(2)3)30(23-28)29-15-17-31-32(24-29)36(6,7)20-19-35(31,4)5/h11-18,23-25,37H,8-10,19-22H2,1-7H3.

What are the key properties of ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 541.78 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 11376167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).