methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate

C12H14Cl2O4 — CID 171894353

IUPACmethyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCCl)cc1Cl
InChIInChI=1S/C12H14Cl2O4/c1-18-12(17)8-3-2-7(6-9(8)14)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3
InChIKeyRGZNVQOKPUAQJT-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate

methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate (PubChem CID 171894353) has the molecular formula C12H14Cl2O4 and a molecular weight of 293.15 g/mol. Its IUPAC name is methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
PubChem CID171894353
Molecular FormulaC12H14Cl2O4
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Namemethyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCCl)cc1Cl
InChIInChI=1S/C12H14Cl2O4/c1-18-12(17)8-3-2-7(6-9(8)14)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3
InChIKeyRGZNVQOKPUAQJT-UHFFFAOYSA-N
XLogP2.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
CID 170828633
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate?
The IUPAC name of methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate (CID 171894353) is methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate is COC(=O)c1ccc(C(O)C(O)CCCl)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate?
The InChIKey is RGZNVQOKPUAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4/c1-18-12(17)8-3-2-7(6-9(8)14)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3.
What are the key properties of methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate?
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate has a molecular weight of 293.15 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate is sourced from PubChem (CID 171894353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).