[6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C30H32FNO5 — CID 66626888

About [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 66626888) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 66626888
• Molecular Formula: C30H32FNO5
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C2CCc3cc(OC(=O)C(C)(C)C)ccc3C2)c(NCC(=O)c2ccc(O)c(F)c2)c1
• InChI: InChI=1S/C30H32FNO5/c1-30(2,3)29(35)37-23-9-7-18-13-20(6-5-19(18)14-23)24-11-10-22(36-4)16-26(24)32-17-28(34)21-8-12-27(33)25(31)15-21/h7-12,14-16,20,32-33H,5-6,13,17H2,1-4H3
• InChIKey: BMIDBOOGSBELBZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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 [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 66626888) is [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is COc1ccc(C2CCc3cc(OC(=O)C(C)(C)C)ccc3C2)c(NCC(=O)c2ccc(O)c(F)c2)c1.

What is the InChIKey of [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is BMIDBOOGSBELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-30(2,3)29(35)37-23-9-7-18-13-20(6-5-19(18)14-23)24-11-10-22(36-4)16-26(24)32-17-28(34)21-8-12-27(33)25(31)15-21/h7-12,14-16,20,32-33H,5-6,13,17H2,1-4H3.

What are the key properties of [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

[6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 505.59 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[[2-(3-fluoro-4-hydroxyphenyl)-2-oxoethyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66626888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).