(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid

C23H33NO4Si — CID 148524513

IUPAC(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)O
InChIInChI=1S/C23H33NO4Si/c1-15(25)20-13-11-18-10-8-17(14-21(18)24-20)9-12-19(22(26)27)16(2)28-29(6,7)23(3,4)5/h8-16,19,25H,1-7H3,(H,26,27)/b12-9+/t15-,16?,19-/m1/s1
InChIKeyMPBLUONUKKNZIR-ZKCNPOMDSA-N
MW415.61 g/mol
LogP5.41
Rot. Bonds7

About (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid

(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid (PubChem CID 148524513) has the molecular formula C23H33NO4Si and a molecular weight of 415.61 g/mol. Its IUPAC name is (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid
PubChem CID148524513
Molecular FormulaC23H33NO4Si
Molecular Weight415.61 g/mol
Exact Mass415.22
IUPAC Name(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)O
InChIInChI=1S/C23H33NO4Si/c1-15(25)20-13-11-18-10-8-17(14-21(18)24-20)9-12-19(22(26)27)16(2)28-29(6,7)23(3,4)5/h8-16,19,25H,1-7H3,(H,26,27)/b12-9+/t15-,16?,19-/m1/s1
InChIKeyMPBLUONUKKNZIR-ZKCNPOMDSA-N
XLogP5.41
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid?
The IUPAC name of (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid (CID 148524513) is (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid.
What is the SMILES notation for (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid?
The canonical SMILES for (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid is CC(O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)O.
What is the InChIKey of (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid?
The InChIKey is MPBLUONUKKNZIR-ZKCNPOMDSA-N. The full InChI is InChI=1S/C23H33NO4Si/c1-15(25)20-13-11-18-10-8-17(14-21(18)24-20)9-12-19(22(26)27)16(2)28-29(6,7)23(3,4)5/h8-16,19,25H,1-7H3,(H,26,27)/b12-9+/t15-,16?,19-/m1/s1.
What are the key properties of (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid?
(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid has a molecular weight of 415.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid is sourced from PubChem (CID 148524513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).