(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C28H28FNO5 — CID 129222505

About (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 129222505) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• PubChem CID: 129222505
• Molecular Formula: C28H28FNO5
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.20
• IUPAC Name: (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• SMILES: COCCCOc1ccc(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)c(C)n1
• InChI: InChI=1S/C28H28FNO5/c1-16-21(7-9-25(30-16)34-11-3-10-33-2)17-4-8-24(29)19(12-17)15-35-20-5-6-22-18(13-20)14-23-26(22)27(23)28(31)32/h4-9,12-13,23,26-27H,3,10-11,14-15H2,1-2H3,(H,31,32)/t23-,26+,27+/m1/s1
• InChIKey: LQOKUILLZSPOAH-NPAAKHOSSA-N
• XLogP: 5.16
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 129222505) is (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

What is the SMILES notation for (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The canonical SMILES for (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is COCCCOc1ccc(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)c(C)n1.

What is the InChIKey of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The InChIKey is LQOKUILLZSPOAH-NPAAKHOSSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-16-21(7-9-25(30-16)34-11-3-10-33-2)17-4-8-24(29)19(12-17)15-35-20-5-6-22-18(13-20)14-23-26(22)27(23)28(31)32/h4-9,12-13,23,26-27H,3,10-11,14-15H2,1-2H3,(H,31,32)/t23-,26+,27+/m1/s1.

What are the key properties of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 477.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 129222505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).