[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate

C12H14Cl2O4 — CID 125478262

IUPAC[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](CCl)OCCCl)cc1
InChIInChI=1S/C12H14Cl2O4/c1-16-10-4-2-9(3-5-10)12(15)18-11(8-14)17-7-6-13/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyPEYQJEBXFRFFLP-LLVKDONJSA-N
MW293.15 g/mol
LogP2.67
Rot. Bonds7

About [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate

[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate (PubChem CID 125478262) has the molecular formula C12H14Cl2O4 and a molecular weight of 293.15 g/mol. Its IUPAC name is [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate
PubChem CID125478262
Molecular FormulaC12H14Cl2O4
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](CCl)OCCCl)cc1
InChIInChI=1S/C12H14Cl2O4/c1-16-10-4-2-9(3-5-10)12(15)18-11(8-14)17-7-6-13/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyPEYQJEBXFRFFLP-LLVKDONJSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
3,4-dichlorobutyl 4-methoxybenzoate
CID 164744091
[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
CID 56996314
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate?
The IUPAC name of [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate (CID 125478262) is [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate.
What is the SMILES notation for [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate?
The canonical SMILES for [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H](CCl)OCCCl)cc1.
What is the InChIKey of [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate?
The InChIKey is PEYQJEBXFRFFLP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14Cl2O4/c1-16-10-4-2-9(3-5-10)12(15)18-11(8-14)17-7-6-13/h2-5,11H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate?
[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate has a molecular weight of 293.15 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate is sourced from PubChem (CID 125478262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).