methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate

C15H16BrNO3 — CID 115960217

IUPACmethyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)CC(O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C15H16BrNO3/c1-9(15(19)20-2)8-13(18)11-5-6-12(16)10-4-3-7-17-14(10)11/h3-7,9,13,18H,8H2,1-2H3
InChIKeyUCZCLGDDTLZMRL-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.23
Rot. Bonds4

About methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate

methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate (PubChem CID 115960217) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate
PubChem CID115960217
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)CC(O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C15H16BrNO3/c1-9(15(19)20-2)8-13(18)11-5-6-12(16)10-4-3-7-17-14(10)11/h3-7,9,13,18H,8H2,1-2H3
InChIKeyUCZCLGDDTLZMRL-UHFFFAOYSA-N
XLogP3.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromoquinolin-8-yl)-3-methylhexan-1-ol
CID 112618176
1-(5-bromoquinolin-8-yl)-2-propoxyethanol
CID 112618151
3-(5-bromoquinolin-8-yl)-3-(methylamino)propanamide
CID 112618609
(3R)-3-amino-3-(5-bromoquinolin-8-yl)propanamide
CID 103940793
2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid
CID 115960370
2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid
CID 115959642
3-(5-bromoquinolin-8-yl)-3-(propylamino)propanamide
CID 115960567
methyl 3-(5-chloroquinolin-8-yl)-3-hydroxy-2-methylpropanoate
CID 112618441
1-(5-bromoquinolin-8-yl)-2-(3-bromothiophen-2-yl)ethanol
CID 115959968
methyl 4-hydroxy-2-methyl-4-quinolin-6-ylbutanoate
CID 63969521
(5-bromoquinolin-8-yl)-cyclopentylmethanol
CID 112618124
(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 115960199

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate?
The IUPAC name of methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate (CID 115960217) is methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate.
What is the SMILES notation for methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate?
The canonical SMILES for methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate is COC(=O)C(C)CC(O)c1ccc(Br)c2cccnc12.
What is the InChIKey of methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate?
The InChIKey is UCZCLGDDTLZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9(15(19)20-2)8-13(18)11-5-6-12(16)10-4-3-7-17-14(10)11/h3-7,9,13,18H,8H2,1-2H3.
What are the key properties of methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate?
methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate has a molecular weight of 338.20 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 115960217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).