(2,4-dimethoxyphenyl) 3-chloropropanoate

C11H13ClO4 — CID 69127526

IUPAC(2,4-dimethoxyphenyl) 3-chloropropanoate
SMILESCOc1ccc(OC(=O)CCCl)c(OC)c1
InChIInChI=1S/C11H13ClO4/c1-14-8-3-4-9(10(7-8)15-2)16-11(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKeyRSCAJFFCYHAVRZ-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.24
Rot. Bonds5

About (2,4-dimethoxyphenyl) 3-chloropropanoate

(2,4-dimethoxyphenyl) 3-chloropropanoate (PubChem CID 69127526) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl) 3-chloropropanoate.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl) 3-chloropropanoate
PubChem CID69127526
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name(2,4-dimethoxyphenyl) 3-chloropropanoate
SMILESCOc1ccc(OC(=O)CCCl)c(OC)c1
InChIInChI=1S/C11H13ClO4/c1-14-8-3-4-9(10(7-8)15-2)16-11(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKeyRSCAJFFCYHAVRZ-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methoxyphenyl) 3-chloropropanoate
CID 69127874
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate
CID 154018576
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl) 3-chloropropanoate?
The IUPAC name of (2,4-dimethoxyphenyl) 3-chloropropanoate (CID 69127526) is (2,4-dimethoxyphenyl) 3-chloropropanoate.
What is the SMILES notation for (2,4-dimethoxyphenyl) 3-chloropropanoate?
The canonical SMILES for (2,4-dimethoxyphenyl) 3-chloropropanoate is COc1ccc(OC(=O)CCCl)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl) 3-chloropropanoate?
The InChIKey is RSCAJFFCYHAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-14-8-3-4-9(10(7-8)15-2)16-11(13)5-6-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl) 3-chloropropanoate?
(2,4-dimethoxyphenyl) 3-chloropropanoate has a molecular weight of 244.67 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl) 3-chloropropanoate is sourced from PubChem (CID 69127526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).