methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate

C11H11ClO5 — CID 171863945

IUPACmethyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C11H11ClO5/c1-17-11(16)10(15)9(14)8-4-7(12)3-2-6(8)5-13/h2-5,9-10,14-15H,1H3
InChIKeyWMQKGBQAJIAPSS-UHFFFAOYSA-N
MW258.66 g/mol
LogP0.72
Rot. Bonds4

About methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate

methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171863945) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate
PubChem CID171863945
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Namemethyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C11H11ClO5/c1-17-11(16)10(15)9(14)8-4-7(12)3-2-6(8)5-13/h2-5,9-10,14-15H,1H3
InChIKeyWMQKGBQAJIAPSS-UHFFFAOYSA-N
XLogP0.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
methyl 3-(4-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863547
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl 3-(2-chloro-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863662
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
CID 170825905
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
CID 114859945
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
CID 114844655

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate (CID 171863945) is methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(Cl)ccc1C=O.
What is the InChIKey of methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is WMQKGBQAJIAPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-17-11(16)10(15)9(14)8-4-7(12)3-2-6(8)5-13/h2-5,9-10,14-15H,1H3.
What are the key properties of methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate?
methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 258.66 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).