methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate

C12H13BrO5 — CID 42573582

IUPACmethyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
SMILESCOC(=O)[C@@H](C)Oc1cc(Br)c(C=O)cc1OC
InChIInChI=1S/C12H13BrO5/c1-7(12(15)17-3)18-11-5-9(13)8(6-14)4-10(11)16-2/h4-7H,1-3H3/t7-/m1/s1
InChIKeyQKCIXECUWOOTOG-SSDOTTSWSA-N
MW317.14 g/mol
LogP2.21
Rot. Bonds5

About methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate

methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate (PubChem CID 42573582) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
PubChem CID42573582
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Namemethyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
SMILESCOC(=O)[C@@H](C)Oc1cc(Br)c(C=O)cc1OC
InChIInChI=1S/C12H13BrO5/c1-7(12(15)17-3)18-11-5-9(13)8(6-14)4-10(11)16-2/h4-7H,1-3H3/t7-/m1/s1
InChIKeyQKCIXECUWOOTOG-SSDOTTSWSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide
CID 7568794
(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8555603
(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 8555502
methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
CID 168575415
(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 7643030
(2R)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 7568813
methyl 2-(3-bromo-2-formylphenoxy)propanoate
CID 86191770
ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
CID 168533353
methyl 2-(2-formyl-5-methylphenoxy)propanoate
CID 23286419
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 8582246
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8582263

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate?
The IUPAC name of methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate (CID 42573582) is methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate.
What is the SMILES notation for methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate?
The canonical SMILES for methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate is COC(=O)[C@@H](C)Oc1cc(Br)c(C=O)cc1OC.
What is the InChIKey of methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate?
The InChIKey is QKCIXECUWOOTOG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-7(12(15)17-3)18-11-5-9(13)8(6-14)4-10(11)16-2/h4-7H,1-3H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate?
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate has a molecular weight of 317.14 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate is sourced from PubChem (CID 42573582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).