(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate

C18H16BrNO4 — CID 8510311

IUPAC(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(Br)cc1COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H16BrNO4/c1-12(24-16-6-3-13(10-20)4-7-16)18(21)23-11-14-9-15(19)5-8-17(14)22-2/h3-9,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyWORKULGPFJORLW-LBPRGKRZSA-N
MW390.23 g/mol
LogP3.84
Rot. Bonds6

About (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate

(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8510311) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8510311
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(Br)cc1COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H16BrNO4/c1-12(24-16-6-3-13(10-20)4-7-16)18(21)23-11-14-9-15(19)5-8-17(14)22-2/h3-9,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyWORKULGPFJORLW-LBPRGKRZSA-N
XLogP3.84
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
CID 55309435
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 9487222
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-methylphenoxy)propanoate
CID 35968055
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984078
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide
CID 4855794
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856174

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate (CID 8510311) is (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate is COc1ccc(Br)cc1COC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is WORKULGPFJORLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-12(24-16-6-3-13(10-20)4-7-16)18(21)23-11-14-9-15(19)5-8-17(14)22-2/h3-9,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 390.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8510311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).