[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate

C22H18Cl2O4 — CID 126575037

IUPAC[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate
SMILESO=C(Oc1ccc(OC(O)c2ccc(CCl)cc2)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C22H18Cl2O4/c23-13-15-1-5-17(6-2-15)21(25)27-19-9-11-20(12-10-19)28-22(26)18-7-3-16(14-24)4-8-18/h1-12,21,25H,13-14H2
InChIKeyZCNGLBKBPAFTME-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.45
Rot. Bonds7

About [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate

[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate (PubChem CID 126575037) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate.

Molecular Properties

Compound Name[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate
PubChem CID126575037
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Name[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate
SMILESO=C(Oc1ccc(OC(O)c2ccc(CCl)cc2)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C22H18Cl2O4/c23-13-15-1-5-17(6-2-15)21(25)27-19-9-11-20(12-10-19)28-22(26)18-7-3-16(14-24)4-8-18/h1-12,21,25H,13-14H2
InChIKeyZCNGLBKBPAFTME-UHFFFAOYSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-(chloromethyl)benzoate
CID 592795
[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
CID 163593004
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate
CID 123161161
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
CID 71341826
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate?
The IUPAC name of [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate (CID 126575037) is [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate.
What is the SMILES notation for [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate?
The canonical SMILES for [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate is O=C(Oc1ccc(OC(O)c2ccc(CCl)cc2)cc1)c1ccc(CCl)cc1.
What is the InChIKey of [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate?
The InChIKey is ZCNGLBKBPAFTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c23-13-15-1-5-17(6-2-15)21(25)27-19-9-11-20(12-10-19)28-22(26)18-7-3-16(14-24)4-8-18/h1-12,21,25H,13-14H2.
What are the key properties of [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate?
[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate has a molecular weight of 417.29 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate is sourced from PubChem (CID 126575037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).