methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate

C34H38F4O3 — CID 143788649

About methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate

methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate (PubChem CID 143788649) has the molecular formula C34H38F4O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate
• PubChem CID: 143788649
• Molecular Formula: C34H38F4O3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.28
• IUPAC Name: methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate
• SMILES: CCCC(C)(C)Cc1cc(COc2cccc(C(CC(=O)OC)C3CC3)c2F)ccc1-c1cc(C(F)F)ccc1F
• InChI: InChI=1S/C34H38F4O3/c1-5-15-34(2,3)19-24-16-21(9-13-25(24)28-17-23(33(37)38)12-14-29(28)35)20-41-30-8-6-7-26(32(30)36)27(22-10-11-22)18-31(39)40-4/h6-9,12-14,16-17,22,27,33H,5,10-11,15,18-20H2,1-4H3
• InChIKey: BVJDKFYDKSVDQI-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate?

The IUPAC name of methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate (CID 143788649) is methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate.

What is the SMILES notation for methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate?

The canonical SMILES for methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate is CCCC(C)(C)Cc1cc(COc2cccc(C(CC(=O)OC)C3CC3)c2F)ccc1-c1cc(C(F)F)ccc1F.

What is the InChIKey of methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate?

The InChIKey is BVJDKFYDKSVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4O3/c1-5-15-34(2,3)19-24-16-21(9-13-25(24)28-17-23(33(37)38)12-14-29(28)35)20-41-30-8-6-7-26(32(30)36)27(22-10-11-22)18-31(39)40-4/h6-9,12-14,16-17,22,27,33H,5,10-11,15,18-20H2,1-4H3.

What are the key properties of methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate?

methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate has a molecular weight of 570.67 g/mol, XLogP of 9.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 143788649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).