4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

C33H39FN2O8 — CID 155326261

IUPAC4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
SMILESCC(=O)NCCOCCOCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@H](C)NCC2
InChIInChI=1S/C33H39FN2O8/c1-22-29-21-32(44-27-7-8-28(30(34)20-27)24-3-5-25(6-4-24)33(38)39)31(19-26(29)9-10-35-22)43-18-17-42-16-15-41-14-13-40-12-11-36-23(2)37/h3-8,19-22,35H,9-18H2,1-2H3,(H,36,37)(H,38,39)/t22-/m0/s1
InChIKeyWKJNNXDWKSXFMV-QFIPXVFZSA-N
MW610.68 g/mol
LogP4.75
Rot. Bonds17

About 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (PubChem CID 155326261) has the molecular formula C33H39FN2O8 and a molecular weight of 610.68 g/mol. Its IUPAC name is 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
PubChem CID155326261
Molecular FormulaC33H39FN2O8
Molecular Weight610.68 g/mol
Exact Mass610.27
IUPAC Name4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
SMILESCC(=O)NCCOCCOCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@H](C)NCC2
InChIInChI=1S/C33H39FN2O8/c1-22-29-21-32(44-27-7-8-28(30(34)20-27)24-3-5-25(6-4-24)33(38)39)31(19-26(29)9-10-35-22)43-18-17-42-16-15-41-14-13-40-12-11-36-23(2)37/h3-8,19-22,35H,9-18H2,1-2H3,(H,36,37)(H,38,39)/t22-/m0/s1
InChIKeyWKJNNXDWKSXFMV-QFIPXVFZSA-N
XLogP4.75
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.68
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
The IUPAC name of 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (CID 155326261) is 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is CC(=O)NCCOCCOCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@H](C)NCC2.
What is the InChIKey of 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
The InChIKey is WKJNNXDWKSXFMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39FN2O8/c1-22-29-21-32(44-27-7-8-28(30(34)20-27)24-3-5-25(6-4-24)33(38)39)31(19-26(29)9-10-35-22)43-18-17-42-16-15-41-14-13-40-12-11-36-23(2)37/h3-8,19-22,35H,9-18H2,1-2H3,(H,36,37)(H,38,39)/t22-/m0/s1.
What are the key properties of 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid has a molecular weight of 610.68 g/mol, XLogP of 4.75, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is sourced from PubChem (CID 155326261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).