(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate

C16H13Cl3O4 — CID 3641966

IUPAC(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCOc1ccccc1OC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3O4/c1-9(22-15-8-11(18)10(17)7-12(15)19)16(20)23-14-6-4-3-5-13(14)21-2/h3-9H,1-2H3
InChIKeyJBRVWCGKASDZFA-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.03
Rot. Bonds5

About (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate

(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate (PubChem CID 3641966) has the molecular formula C16H13Cl3O4 and a molecular weight of 375.64 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate
PubChem CID3641966
Molecular FormulaC16H13Cl3O4
Molecular Weight375.64 g/mol
Exact Mass373.99
IUPAC Name(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCOc1ccccc1OC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3O4/c1-9(22-15-8-11(18)10(17)7-12(15)19)16(20)23-14-6-4-3-5-13(14)21-2/h3-9H,1-2H3
InChIKeyJBRVWCGKASDZFA-UHFFFAOYSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
phenyl (2R)-2-(2-methoxyphenoxy)propanoate
CID 134965556
(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)propanamide
CID 9181052
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
CID 57097256
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43905902

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate?
The IUPAC name of (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate (CID 3641966) is (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate is COc1ccccc1OC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate?
The InChIKey is JBRVWCGKASDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O4/c1-9(22-15-8-11(18)10(17)7-12(15)19)16(20)23-14-6-4-3-5-13(14)21-2/h3-9H,1-2H3.
What are the key properties of (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate?
(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate has a molecular weight of 375.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 3641966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).