4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol

C32H37FO2 — CID 123915088

About 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol

4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol (PubChem CID 123915088) has the molecular formula C32H37FO2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol
• PubChem CID: 123915088
• Molecular Formula: C32H37FO2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.28
• IUPAC Name: 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol
• SMILES: CCc1cc2c(cc1OCc1cc(-c3c(C)cc(CCC(C)(C)O)cc3C)ccc1F)CC1CC21
• InChI: InChI=1S/C32H37FO2/c1-6-22-15-27-25(14-24-16-28(24)27)17-30(22)35-18-26-13-23(7-8-29(26)33)31-19(2)11-21(12-20(31)3)9-10-32(4,5)34/h7-8,11-13,15,17,24,28,34H,6,9-10,14,16,18H2,1-5H3
• InChIKey: ZNYQNQPFJGMNHI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol (CID 123915088) is 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol is CCc1cc2c(cc1OCc1cc(-c3c(C)cc(CCC(C)(C)O)cc3C)ccc1F)CC1CC21.

What is the InChIKey of 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol?

The InChIKey is ZNYQNQPFJGMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO2/c1-6-22-15-27-25(14-24-16-28(24)27)17-30(22)35-18-26-13-23(7-8-29(26)33)31-19(2)11-21(12-20(31)3)9-10-32(4,5)34/h7-8,11-13,15,17,24,28,34H,6,9-10,14,16,18H2,1-5H3.

What are the key properties of 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol?

4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol has a molecular weight of 472.64 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 123915088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).