(4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate

C17H18BrNO4 — CID 99598956

IUPAC(4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate
SMILESCOc1cc(C)nc(COC(=O)[C@H](C)Oc2ccccc2Br)c1
InChIInChI=1S/C17H18BrNO4/c1-11-8-14(21-3)9-13(19-11)10-22-17(20)12(2)23-16-7-5-4-6-15(16)18/h4-9,12H,10H2,1-3H3/t12-/m0/s1
InChIKeyQVMGBZAOYINQHE-LBPRGKRZSA-N
MW380.24 g/mol
LogP3.67
Rot. Bonds6

About (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate

(4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate (PubChem CID 99598956) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate.

Molecular Properties

Compound Name(4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate
PubChem CID99598956
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name(4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate
SMILESCOc1cc(C)nc(COC(=O)[C@H](C)Oc2ccccc2Br)c1
InChIInChI=1S/C17H18BrNO4/c1-11-8-14(21-3)9-13(19-11)10-22-17(20)12(2)23-16-7-5-4-6-15(16)18/h4-9,12H,10H2,1-3H3/t12-/m0/s1
InChIKeyQVMGBZAOYINQHE-LBPRGKRZSA-N
XLogP3.67
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate?
The IUPAC name of (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate (CID 99598956) is (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate.
What is the SMILES notation for (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate?
The canonical SMILES for (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate is COc1cc(C)nc(COC(=O)[C@H](C)Oc2ccccc2Br)c1.
What is the InChIKey of (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate?
The InChIKey is QVMGBZAOYINQHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-11-8-14(21-3)9-13(19-11)10-22-17(20)12(2)23-16-7-5-4-6-15(16)18/h4-9,12H,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate?
(4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate has a molecular weight of 380.24 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6-methyl-2-pyridinyl)methyl (2S)-2-(2-bromophenoxy)propanoate is sourced from PubChem (CID 99598956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).