ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

C36H47NO3 — CID 66857025

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

ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 66857025) has the molecular formula C36H47NO3 and a molecular weight of 541.78 g/mol. Its IUPAC name is ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
• PubChem CID: 66857025
• Molecular Formula: C36H47NO3
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.36
• IUPAC Name: ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
• SMILES: CCNC(CC)CCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C36H47NO3/c1-8-29(37-9-2)19-22-40-33-18-16-27(25-11-13-26(14-12-25)34(38)39-10-3)23-30(33)28-15-17-31-32(24-28)36(6,7)21-20-35(31,4)5/h11-18,23-24,29,37H,8-10,19-22H2,1-7H3
• InChIKey: ODBLGOXJOCWDAE-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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 66857025) is ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

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

The canonical SMILES for ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CCNC(CC)CCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.

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

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

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

ethyl 4-[4-[3-(ethylamino)pentoxy]-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-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 66857025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).