5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C26H30FNO3 — CID 170189965

About 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170189965) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 170189965
• Molecular Formula: C26H30FNO3
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.22
• IUPAC Name: 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1c(OC2CCN(CCCF)C2)cccc1C1=CCCCc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C26H30FNO3/c1-18-22(8-4-9-25(18)31-21-12-15-28(17-21)14-5-13-27)24-7-3-2-6-19-16-20(26(29)30)10-11-23(19)24/h4,7-11,16,21H,2-3,5-6,12-15,17H2,1H3,(H,29,30)
• InChIKey: XTLMXTZESPGBDV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170189965) is 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1c(OC2CCN(CCCF)C2)cccc1C1=CCCCc2cc(C(=O)O)ccc21.

What is the InChIKey of 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is XTLMXTZESPGBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-18-22(8-4-9-25(18)31-21-12-15-28(17-21)14-5-13-27)24-7-3-2-6-19-16-20(26(29)30)10-11-23(19)24/h4,7-11,16,21H,2-3,5-6,12-15,17H2,1H3,(H,29,30).

What are the key properties of 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 423.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170189965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).