(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone

C29H26F3NO4S — CID 170214327

About (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone

(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone (PubChem CID 170214327) has the molecular formula C29H26F3NO4S and a molecular weight of 541.59 g/mol. Its IUPAC name is (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
• PubChem CID: 170214327
• Molecular Formula: C29H26F3NO4S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.15
• IUPAC Name: (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
• SMILES: Cc1cc(F)cc(F)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCC(CF)C2)cc1
• InChI: InChI=1S/C29H26F3NO4S/c1-17-12-19(31)13-24(32)26(17)27(35)29-28(23-7-2-20(34)14-25(23)38-29)37-22-5-3-21(4-6-22)36-11-10-33-9-8-18(15-30)16-33/h2-7,12-14,18,34H,8-11,15-16H2,1H3
• InChIKey: ZNFLXIVVAVZKBK-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?

The IUPAC name of (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone (CID 170214327) is (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?

The canonical SMILES for (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(F)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCC(CF)C2)cc1.

What is the InChIKey of (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?

The InChIKey is ZNFLXIVVAVZKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO4S/c1-17-12-19(31)13-24(32)26(17)27(35)29-28(23-7-2-20(34)14-25(23)38-29)37-22-5-3-21(4-6-22)36-11-10-33-9-8-18(15-30)16-33/h2-7,12-14,18,34H,8-11,15-16H2,1H3.

What are the key properties of (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?

(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone has a molecular weight of 541.59 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 170214327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).