2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid

C27H24F5N2O5+ — CID 91286623

IUPAC2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid
SMILESCc1oc(C=Cc2ccccc2)nc1CCO[N+]1(C(=O)C(F)(F)C(F)(F)F)CCc2ccccc2C1C(=O)O
InChIInChI=1S/C27H23F5N2O5/c1-17-21(33-22(39-17)12-11-18-7-3-2-4-8-18)14-16-38-34(25(37)26(28,29)27(30,31)32)15-13-19-9-5-6-10-20(19)23(34)24(35)36/h2-12,23H,13-16H2,1H3/p+1
InChIKeyDEYBWTLQKFOBAU-UHFFFAOYSA-O
MW551.49 g/mol
LogP5.55
Rot. Bonds8

About 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid

2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid (PubChem CID 91286623) has the molecular formula C27H24F5N2O5+ and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid
PubChem CID91286623
Molecular FormulaC27H24F5N2O5+
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Name2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid
SMILESCc1oc(C=Cc2ccccc2)nc1CCO[N+]1(C(=O)C(F)(F)C(F)(F)F)CCc2ccccc2C1C(=O)O
InChIInChI=1S/C27H23F5N2O5/c1-17-21(33-22(39-17)12-11-18-7-3-2-4-8-18)14-16-38-34(25(37)26(28,29)27(30,31)32)15-13-19-9-5-6-10-20(19)23(34)24(35)36/h2-12,23H,13-16H2,1H3/p+1
InChIKeyDEYBWTLQKFOBAU-UHFFFAOYSA-O
XLogP5.55
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid?
The IUPAC name of 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid (CID 91286623) is 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid.
What is the SMILES notation for 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid?
The canonical SMILES for 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid is Cc1oc(C=Cc2ccccc2)nc1CCO[N+]1(C(=O)C(F)(F)C(F)(F)F)CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid?
The InChIKey is DEYBWTLQKFOBAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23F5N2O5/c1-17-21(33-22(39-17)12-11-18-7-3-2-4-8-18)14-16-38-34(25(37)26(28,29)27(30,31)32)15-13-19-9-5-6-10-20(19)23(34)24(35)36/h2-12,23H,13-16H2,1H3/p+1.
What are the key properties of 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid?
2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid has a molecular weight of 551.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-methyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydro-1H-isoquinolin-2-ium-1-carboxylic acid is sourced from PubChem (CID 91286623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).