(2-ethoxy-6-formylphenyl) 3-chloropropanoate

C12H13ClO4 — CID 87707275

IUPAC(2-ethoxy-6-formylphenyl) 3-chloropropanoate
SMILESCCOc1cccc(C=O)c1OC(=O)CCCl
InChIInChI=1S/C12H13ClO4/c1-2-16-10-5-3-4-9(8-14)12(10)17-11(15)6-7-13/h3-5,8H,2,6-7H2,1H3
InChIKeyVAOMWULWMQDHMK-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.43
Rot. Bonds6

About (2-ethoxy-6-formylphenyl) 3-chloropropanoate

(2-ethoxy-6-formylphenyl) 3-chloropropanoate (PubChem CID 87707275) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is (2-ethoxy-6-formylphenyl) 3-chloropropanoate.

Molecular Properties

Compound Name(2-ethoxy-6-formylphenyl) 3-chloropropanoate
PubChem CID87707275
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name(2-ethoxy-6-formylphenyl) 3-chloropropanoate
SMILESCCOc1cccc(C=O)c1OC(=O)CCCl
InChIInChI=1S/C12H13ClO4/c1-2-16-10-5-3-4-9(8-14)12(10)17-11(15)6-7-13/h3-5,8H,2,6-7H2,1H3
InChIKeyVAOMWULWMQDHMK-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.43
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

(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate
CID 87707207
5-(2-ethoxy-6-formylphenoxy)-2-methyl-5-oxopent-2-enoic acid
CID 90697289
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
2-(2-chloroprop-2-enoxy)-3-ethoxybenzaldehyde
CID 43366496
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(2-fluoro-6-formylphenyl) 5-chloropentanoate
CID 87706600
3-(2-ethoxy-6-formylphenoxy)butanamide
CID 123750049
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
CID 43366499
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-6-formylphenyl) 3-chloropropanoate?
The IUPAC name of (2-ethoxy-6-formylphenyl) 3-chloropropanoate (CID 87707275) is (2-ethoxy-6-formylphenyl) 3-chloropropanoate.
What is the SMILES notation for (2-ethoxy-6-formylphenyl) 3-chloropropanoate?
The canonical SMILES for (2-ethoxy-6-formylphenyl) 3-chloropropanoate is CCOc1cccc(C=O)c1OC(=O)CCCl.
What is the InChIKey of (2-ethoxy-6-formylphenyl) 3-chloropropanoate?
The InChIKey is VAOMWULWMQDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-16-10-5-3-4-9(8-14)12(10)17-11(15)6-7-13/h3-5,8H,2,6-7H2,1H3.
What are the key properties of (2-ethoxy-6-formylphenyl) 3-chloropropanoate?
(2-ethoxy-6-formylphenyl) 3-chloropropanoate has a molecular weight of 256.68 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-6-formylphenyl) 3-chloropropanoate is sourced from PubChem (CID 87707275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).