(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C30H30FNO3 — CID 58380370

About (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380370) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58380370
• Molecular Formula: C30H30FNO3
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.22
• IUPAC Name: (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: C=CC(C)(C)c1cc(COc2ccc3c(c2)[C@]2(CC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ncc1F
• InChI: InChI=1S/C30H30FNO3/c1-5-29(3,4)25-13-19(6-9-22(25)23-12-18(2)32-16-27(23)31)17-35-21-8-7-20-10-11-30(24(20)14-21)15-26(30)28(33)34/h5-9,12-14,16,26H,1,10-11,15,17H2,2-4H3,(H,33,34)/t26-,30-/m0/s1
• InChIKey: VIHLDRASSHVBTA-YZNIXAGQSA-N
• XLogP: 6.53
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 58380370) is (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is C=CC(C)(C)c1cc(COc2ccc3c(c2)[C@]2(CC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ncc1F.

What is the InChIKey of (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is VIHLDRASSHVBTA-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-5-29(3,4)25-13-19(6-9-22(25)23-12-18(2)32-16-27(23)31)17-35-21-8-7-20-10-11-30(24(20)14-21)15-26(30)28(33)34/h5-9,12-14,16,26H,1,10-11,15,17H2,2-4H3,(H,33,34)/t26-,30-/m0/s1.

What are the key properties of (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 471.57 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).