2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid

C30H31F3O4 — CID 143977211

About 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 143977211) has the molecular formula C30H31F3O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 143977211
• Molecular Formula: C30H31F3O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cc(F)c4c(c3F)C(CC(=O)O)CC4)cc2CC(C)(C)C)c1
• InChI: InChI=1S/C30H31F3O4/c1-30(2,3)15-19-11-17(5-8-21(19)23-13-20(36-4)7-10-24(23)31)16-37-26-14-25(32)22-9-6-18(12-27(34)35)28(22)29(26)33/h5,7-8,10-11,13-14,18H,6,9,12,15-16H2,1-4H3,(H,34,35)
• InChIKey: VQVXWGRSOCXZMT-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 143977211) is 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(F)c(-c2ccc(COc3cc(F)c4c(c3F)C(CC(=O)O)CC4)cc2CC(C)(C)C)c1.

What is the InChIKey of 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is VQVXWGRSOCXZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O4/c1-30(2,3)15-19-11-17(5-8-21(19)23-13-20(36-4)7-10-24(23)31)16-37-26-14-25(32)22-9-6-18(12-27(34)35)28(22)29(26)33/h5,7-8,10-11,13-14,18H,6,9,12,15-16H2,1-4H3,(H,34,35).

What are the key properties of 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 512.57 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 143977211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).