(5-formyl-2-methoxyphenyl) 2-chloroacetate

C10H9ClO4 — CID 592476

IUPAC(5-formyl-2-methoxyphenyl) 2-chloroacetate
SMILESCOc1ccc(C=O)cc1OC(=O)CCl
InChIInChI=1S/C10H9ClO4/c1-14-8-3-2-7(6-12)4-9(8)15-10(13)5-11/h2-4,6H,5H2,1H3
InChIKeyHZMFULHMGAOXFB-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.65
Rot. Bonds4

About (5-formyl-2-methoxyphenyl) 2-chloroacetate

(5-formyl-2-methoxyphenyl) 2-chloroacetate (PubChem CID 592476) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is (5-formyl-2-methoxyphenyl) 2-chloroacetate.

Molecular Properties

Compound Name(5-formyl-2-methoxyphenyl) 2-chloroacetate
PubChem CID592476
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name(5-formyl-2-methoxyphenyl) 2-chloroacetate
SMILESCOc1ccc(C=O)cc1OC(=O)CCl
InChIInChI=1S/C10H9ClO4/c1-14-8-3-2-7(6-12)4-9(8)15-10(13)5-11/h2-4,6H,5H2,1H3
InChIKeyHZMFULHMGAOXFB-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
CID 163765604
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
CID 28744661
3-(2,3-dihydroxypropoxy)-4-methoxybenzaldehyde
CID 82849933

Frequently Asked Questions

What is the IUPAC name of (5-formyl-2-methoxyphenyl) 2-chloroacetate?
The IUPAC name of (5-formyl-2-methoxyphenyl) 2-chloroacetate (CID 592476) is (5-formyl-2-methoxyphenyl) 2-chloroacetate.
What is the SMILES notation for (5-formyl-2-methoxyphenyl) 2-chloroacetate?
The canonical SMILES for (5-formyl-2-methoxyphenyl) 2-chloroacetate is COc1ccc(C=O)cc1OC(=O)CCl.
What is the InChIKey of (5-formyl-2-methoxyphenyl) 2-chloroacetate?
The InChIKey is HZMFULHMGAOXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-14-8-3-2-7(6-12)4-9(8)15-10(13)5-11/h2-4,6H,5H2,1H3.
What are the key properties of (5-formyl-2-methoxyphenyl) 2-chloroacetate?
(5-formyl-2-methoxyphenyl) 2-chloroacetate has a molecular weight of 228.63 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2-methoxyphenyl) 2-chloroacetate is sourced from PubChem (CID 592476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).