(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol

C21H29FO2 — CID 22490980

About (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol

(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol (PubChem CID 22490980) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
• PubChem CID: 22490980
• Molecular Formula: C21H29FO2
• Molecular Weight: 332.46 g/mol
• Exact Mass: 332.22
• IUPAC Name: (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
• SMILES: CCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CCC2(C)C
• InChI: InChI=1S/C21H29FO2/c1-7-24-20-11-18-17(10-16(20)14(4)19(22)12-23)15(13(2)3)8-9-21(18,5)6/h8,10-11,13,23H,7,9,12H2,1-6H3/b19-14+
• InChIKey: JHGHUSAVUZYBLP-XMHGGMMESA-N
• XLogP: 5.50
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?

The IUPAC name of (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol (CID 22490980) is (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol.

What is the SMILES notation for (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?

The canonical SMILES for (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol is CCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CCC2(C)C.

What is the InChIKey of (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?

The InChIKey is JHGHUSAVUZYBLP-XMHGGMMESA-N. The full InChI is InChI=1S/C21H29FO2/c1-7-24-20-11-18-17(10-16(20)14(4)19(22)12-23)15(13(2)3)8-9-21(18,5)6/h8,10-11,13,23H,7,9,12H2,1-6H3/b19-14+.

What are the key properties of (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?

(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol has a molecular weight of 332.46 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol is sourced from PubChem (CID 22490980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).