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

C31H33ClFNO10S — CID 174228829

IUPAC4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1c(OCCCOc2cc3cc(C(=O)CC(C)C(=O)O)sc3c(F)c2OC)cc2c(c1Cl)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C31H33ClFNO10S/c1-15(30(37)38)8-20(35)23-12-17-10-22(28(42-4)26(33)29(17)45-23)44-7-5-6-43-21-11-18-13-34(24(36)9-16(2)31(39)40)14-19(18)25(32)27(21)41-3/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,37,38)(H,39,40)
InChIKeySIROYOZCSWVETH-UHFFFAOYSA-N
MW666.12 g/mol
LogP5.81
Rot. Bonds15

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

4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174228829) has the molecular formula C31H33ClFNO10S and a molecular weight of 666.12 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID174228829
Molecular FormulaC31H33ClFNO10S
Molecular Weight666.12 g/mol
Exact Mass665.15
IUPAC Name4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1c(OCCCOc2cc3cc(C(=O)CC(C)C(=O)O)sc3c(F)c2OC)cc2c(c1Cl)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C31H33ClFNO10S/c1-15(30(37)38)8-20(35)23-12-17-10-22(28(42-4)26(33)29(17)45-23)44-7-5-6-43-21-11-18-13-34(24(36)9-16(2)31(39)40)14-19(18)25(32)27(21)41-3/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,37,38)(H,39,40)
InChIKeySIROYOZCSWVETH-UHFFFAOYSA-N
XLogP5.81
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.12
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-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-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 174228829) is 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-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-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-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-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1c(OCCCOc2cc3cc(C(=O)CC(C)C(=O)O)sc3c(F)c2OC)cc2c(c1Cl)CN(C(=O)CC(C)C(=O)O)C2.
What is the InChIKey of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is SIROYOZCSWVETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFNO10S/c1-15(30(37)38)8-20(35)23-12-17-10-22(28(42-4)26(33)29(17)45-23)44-7-5-6-43-21-11-18-13-34(24(36)9-16(2)31(39)40)14-19(18)25(32)27(21)41-3/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 666.12 g/mol, XLogP of 5.81, 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-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-7-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174228829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).