3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

C33H37FO5 — CID 76598961

About 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 76598961) has the molecular formula C33H37FO5 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 76598961
• Molecular Formula: C33H37FO5
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.26
• IUPAC Name: 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C2OCCCC2(C)C)c1
• InChI: InChI=1S/C33H37FO5/c1-33(2)14-5-15-38-32(33)29-16-21(8-12-26(29)28-18-24(37-3)11-13-30(28)34)20-39-25-7-4-6-23(17-25)27(19-31(35)36)22-9-10-22/h4,6-8,11-13,16-18,22,27,32H,5,9-10,14-15,19-20H2,1-3H3,(H,35,36)
• InChIKey: ZWXPILSVQZXXPN-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 76598961) is 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C2OCCCC2(C)C)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is ZWXPILSVQZXXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FO5/c1-33(2)14-5-15-38-32(33)29-16-21(8-12-26(29)28-18-24(37-3)11-13-30(28)34)20-39-25-7-4-6-23(17-25)27(19-31(35)36)22-9-10-22/h4,6-8,11-13,16-18,22,27,32H,5,9-10,14-15,19-20H2,1-3H3,(H,35,36).

What are the key properties of 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 532.65 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 76598961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).