6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H43FN2O3 — CID 66627288

About 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627288) has the molecular formula C33H43FN2O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627288
• Molecular Formula: C33H43FN2O3
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.33
• IUPAC Name: 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CCN(Cc1ccc(OCCNCCC(C)C)c(F)c1)c1cc(OC)ccc1C1CCc2cc(O)ccc2C1
• InChI: InChI=1S/C33H43FN2O3/c1-5-36(22-24-6-13-33(31(34)18-24)39-17-16-35-15-14-23(2)3)32-21-29(38-4)11-12-30(32)27-8-7-26-20-28(37)10-9-25(26)19-27/h6,9-13,18,20-21,23,27,35,37H,5,7-8,14-17,19,22H2,1-4H3
• InChIKey: VNHZMQCQZDTURZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627288) is 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(OCCNCCC(C)C)c(F)c1)c1cc(OC)ccc1C1CCc2cc(O)ccc2C1.

What is the InChIKey of 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is VNHZMQCQZDTURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O3/c1-5-36(22-24-6-13-33(31(34)18-24)39-17-16-35-15-14-23(2)3)32-21-29(38-4)11-12-30(32)27-8-7-26-20-28(37)10-9-25(26)19-27/h6,9-13,18,20-21,23,27,35,37H,5,7-8,14-17,19,22H2,1-4H3.

What are the key properties of 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 534.72 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).