methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate

C17H17ClO4 — CID 58820411

IUPACmethyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1COc1ccc(CCO)cc1
InChIInChI=1S/C17H17ClO4/c1-21-17(20)16-7-4-14(18)10-13(16)11-22-15-5-2-12(3-6-15)8-9-19/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPYJIYLXJLRBWHZ-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.24
Rot. Bonds6

About methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate

methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate (PubChem CID 58820411) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate
PubChem CID58820411
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Namemethyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1COc1ccc(CCO)cc1
InChIInChI=1S/C17H17ClO4/c1-21-17(20)16-7-4-14(18)10-13(16)11-22-15-5-2-12(3-6-15)8-9-19/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPYJIYLXJLRBWHZ-UHFFFAOYSA-N
XLogP3.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium
CID 142435991
4-chloro-2-[4-(2-hydroxyethyl)phenoxy]benzamide
CID 107709587
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
2-[4-[(4-ethylphenyl)methoxy]phenyl]ethanol
CID 103844538
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
4-[[4-(2-hydroxyethyl)phenoxy]methyl]-5-methylthiophene-2-carbohydrazide
CID 107710081
(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 121305797

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate (CID 58820411) is methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate is COC(=O)c1ccc(Cl)cc1COc1ccc(CCO)cc1.
What is the InChIKey of methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate?
The InChIKey is PYJIYLXJLRBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-21-17(20)16-7-4-14(18)10-13(16)11-22-15-5-2-12(3-6-15)8-9-19/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate?
methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate has a molecular weight of 320.77 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 58820411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).