5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C24H28FNO2 — CID 137448460

About 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 137448460) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 137448460
• Molecular Formula: C24H28FNO2
• Molecular Weight: 381.49 g/mol
• Exact Mass: 381.21
• IUPAC Name: 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: Oc1ccc2c(c1)CCCC=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C24H28FNO2/c25-13-3-14-26-15-12-22(17-26)28-21-9-6-18(7-10-21)23-5-2-1-4-19-16-20(27)8-11-24(19)23/h5-11,16,22,27H,1-4,12-15,17H2
• InChIKey: BSTFWDMCHMXBIU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.49
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 137448460) is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is BSTFWDMCHMXBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2/c25-13-3-14-26-15-12-22(17-26)28-21-9-6-18(7-10-21)23-5-2-1-4-19-16-20(27)8-11-24(19)23/h5-11,16,22,27H,1-4,12-15,17H2.

What are the key properties of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 381.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 137448460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).