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

C25H24FNO7S — CID 66878263

IUPAC2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O
InChIInChI=1S/C25H24FNO7S/c1-32-14-15-33-21-8-11-23-17(16-21)12-13-27(24(23)25(28)29)35(30,31)22-9-6-20(7-10-22)34-19-4-2-18(26)3-5-19/h2-11,16,24H,12-15H2,1H3,(H,28,29)
InChIKeyOBUSCRVUNJDSHD-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.02
Rot. Bonds9

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

2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 66878263) has the molecular formula C25H24FNO7S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID66878263
Molecular FormulaC25H24FNO7S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O
InChIInChI=1S/C25H24FNO7S/c1-32-14-15-33-21-8-11-23-17(16-21)12-13-27(24(23)25(28)29)35(30,31)22-9-6-20(7-10-22)34-19-4-2-18(26)3-5-19/h2-11,16,24H,12-15H2,1H3,(H,28,29)
InChIKeyOBUSCRVUNJDSHD-UHFFFAOYSA-N
XLogP4.02
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 66878263) is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is OBUSCRVUNJDSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO7S/c1-32-14-15-33-21-8-11-23-17(16-21)12-13-27(24(23)25(28)29)35(30,31)22-9-6-20(7-10-22)34-19-4-2-18(26)3-5-19/h2-11,16,24H,12-15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 501.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 66878263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).