methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate

C26H26FNO7S — CID 68679179

IUPACmethyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)OC
InChIInChI=1S/C26H26FNO7S/c1-32-15-16-34-22-9-12-24-18(17-22)13-14-28(25(24)26(29)33-2)36(30,31)23-10-7-21(8-11-23)35-20-5-3-19(27)4-6-20/h3-12,17,25H,13-16H2,1-2H3
InChIKeyIDYHBTVVOFPIAJ-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.10
Rot. Bonds9

About methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 68679179) has the molecular formula C26H26FNO7S and a molecular weight of 515.56 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID68679179
Molecular FormulaC26H26FNO7S
Molecular Weight515.56 g/mol
Exact Mass515.14
IUPAC Namemethyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)OC
InChIInChI=1S/C26H26FNO7S/c1-32-15-16-34-22-9-12-24-18(17-22)13-14-28(25(24)26(29)33-2)36(30,31)23-10-7-21(8-11-23)35-20-5-3-19(27)4-6-20/h3-12,17,25H,13-16H2,1-2H3
InChIKeyIDYHBTVVOFPIAJ-UHFFFAOYSA-N
XLogP4.10
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 68679179) is methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate is COCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)OC.
What is the InChIKey of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is IDYHBTVVOFPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO7S/c1-32-15-16-34-22-9-12-24-18(17-22)13-14-28(25(24)26(29)33-2)36(30,31)23-10-7-21(8-11-23)35-20-5-3-19(27)4-6-20/h3-12,17,25H,13-16H2,1-2H3.
What are the key properties of methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 515.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 68679179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).