4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H31Cl2F2NO10S — CID 174229018

About 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174229018) has the molecular formula C31H31Cl2F2NO10S and a molecular weight of 718.55 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 174229018
• Molecular Formula: C31H31Cl2F2NO10S
• Molecular Weight: 718.55 g/mol
• Exact Mass: 717.10
• IUPAC Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1c(Cl)c2c(c(F)c1OCCCOc1c(OC)c(F)c3sc(C(=O)CC(C)C(=O)O)cc3c1Cl)CN(C(=O)CC(C)C(=O)O)C2
• InChI: InChI=1S/C31H31Cl2F2NO10S/c1-13(30(39)40)8-18(37)19-10-15-21(32)26(27(44-4)24(35)29(15)47-19)45-6-5-7-46-28-23(34)17-12-36(20(38)9-14(2)31(41)42)11-16(17)22(33)25(28)43-3/h10,13-14H,5-9,11-12H2,1-4H3,(H,39,40)(H,41,42)
• InChIKey: RTNARXPNQICXTN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 174229018) is 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1c(Cl)c2c(c(F)c1OCCCOc1c(OC)c(F)c3sc(C(=O)CC(C)C(=O)O)cc3c1Cl)CN(C(=O)CC(C)C(=O)O)C2.

What is the InChIKey of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is RTNARXPNQICXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F2NO10S/c1-13(30(39)40)8-18(37)19-10-15-21(32)26(27(44-4)24(35)29(15)47-19)45-6-5-7-46-28-23(34)17-12-36(20(38)9-14(2)31(41)42)11-16(17)22(33)25(28)43-3/h10,13-14H,5-9,11-12H2,1-4H3,(H,39,40)(H,41,42).

What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 718.55 g/mol, XLogP of 6.60, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-chloro-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174229018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).