(2-chloro-5-methoxyphenyl) 3-chloropropanoate

C10H10Cl2O3 — CID 69127874

IUPAC(2-chloro-5-methoxyphenyl) 3-chloropropanoate
SMILESCOc1ccc(Cl)c(OC(=O)CCCl)c1
InChIInChI=1S/C10H10Cl2O3/c1-14-7-2-3-8(12)9(6-7)15-10(13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyYDMKYDWSFUWXON-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.88
Rot. Bonds4

About (2-chloro-5-methoxyphenyl) 3-chloropropanoate

(2-chloro-5-methoxyphenyl) 3-chloropropanoate (PubChem CID 69127874) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is (2-chloro-5-methoxyphenyl) 3-chloropropanoate.

Molecular Properties

Compound Name(2-chloro-5-methoxyphenyl) 3-chloropropanoate
PubChem CID69127874
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Name(2-chloro-5-methoxyphenyl) 3-chloropropanoate
SMILESCOc1ccc(Cl)c(OC(=O)CCCl)c1
InChIInChI=1S/C10H10Cl2O3/c1-14-7-2-3-8(12)9(6-7)15-10(13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyYDMKYDWSFUWXON-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 90757196
4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
CID 90685539
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
CID 146009620
2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
CID 67573915
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methoxyphenyl) 3-chloropropanoate?
The IUPAC name of (2-chloro-5-methoxyphenyl) 3-chloropropanoate (CID 69127874) is (2-chloro-5-methoxyphenyl) 3-chloropropanoate.
What is the SMILES notation for (2-chloro-5-methoxyphenyl) 3-chloropropanoate?
The canonical SMILES for (2-chloro-5-methoxyphenyl) 3-chloropropanoate is COc1ccc(Cl)c(OC(=O)CCCl)c1.
What is the InChIKey of (2-chloro-5-methoxyphenyl) 3-chloropropanoate?
The InChIKey is YDMKYDWSFUWXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c1-14-7-2-3-8(12)9(6-7)15-10(13)4-5-11/h2-3,6H,4-5H2,1H3.
What are the key properties of (2-chloro-5-methoxyphenyl) 3-chloropropanoate?
(2-chloro-5-methoxyphenyl) 3-chloropropanoate has a molecular weight of 249.09 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methoxyphenyl) 3-chloropropanoate is sourced from PubChem (CID 69127874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).