1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate

C38H45BrN2O6 — CID 158878477

IUPAC1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate
SMILESC=CCC(=O)OC(C)(C)C.CC(=O)c1ccc2ncc(Br)cc2c1.C[C@@H](O)c1ccc2ncc(/C=C/CC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C19H23NO3.C11H8BrNO.C8H14O2/c1-13(21)15-8-9-17-16(11-15)10-14(12-20-17)6-5-7-18(22)23-19(2,3)4;1-7(14)8-2-3-11-9(4-8)5-10(12)6-13-11;1-5-6-7(9)10-8(2,3)4/h5-6,8-13,21H,7H2,1-4H3;2-6H,1H3;5H,1,6H2,2-4H3/b6-5+;;/t13-;;/m1../s1
InChIKeyJCSVKIJOTNZDIG-XXYWVXMLSA-N
MW705.69 g/mol
LogP9.14
Rot. Bonds7

About 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate

1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate (PubChem CID 158878477) has the molecular formula C38H45BrN2O6 and a molecular weight of 705.69 g/mol. Its IUPAC name is 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate.

Molecular Properties

Compound Name1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate
PubChem CID158878477
Molecular FormulaC38H45BrN2O6
Molecular Weight705.69 g/mol
Exact Mass704.25
IUPAC Name1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate
SMILESC=CCC(=O)OC(C)(C)C.CC(=O)c1ccc2ncc(Br)cc2c1.C[C@@H](O)c1ccc2ncc(/C=C/CC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C19H23NO3.C11H8BrNO.C8H14O2/c1-13(21)15-8-9-17-16(11-15)10-14(12-20-17)6-5-7-18(22)23-19(2,3)4;1-7(14)8-2-3-11-9(4-8)5-10(12)6-13-11;1-5-6-7(9)10-8(2,3)4/h5-6,8-13,21H,7H2,1-4H3;2-6H,1H3;5H,1,6H2,2-4H3/b6-5+;;/t13-;;/m1../s1
InChIKeyJCSVKIJOTNZDIG-XXYWVXMLSA-N
XLogP9.14
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate?
The IUPAC name of 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate (CID 158878477) is 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate.
What is the SMILES notation for 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate?
The canonical SMILES for 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate is C=CCC(=O)OC(C)(C)C.CC(=O)c1ccc2ncc(Br)cc2c1.C[C@@H](O)c1ccc2ncc(/C=C/CC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate?
The InChIKey is JCSVKIJOTNZDIG-XXYWVXMLSA-N. The full InChI is InChI=1S/C19H23NO3.C11H8BrNO.C8H14O2/c1-13(21)15-8-9-17-16(11-15)10-14(12-20-17)6-5-7-18(22)23-19(2,3)4;1-7(14)8-2-3-11-9(4-8)5-10(12)6-13-11;1-5-6-7(9)10-8(2,3)4/h5-6,8-13,21H,7H2,1-4H3;2-6H,1H3;5H,1,6H2,2-4H3/b6-5+;;/t13-;;/m1../s1.
What are the key properties of 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate?
1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate has a molecular weight of 705.69 g/mol, XLogP of 9.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate is sourced from PubChem (CID 158878477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).