4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene

C20H24ClFO3 — CID 23352386

IUPAC4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene
SMILESCOCCOc1c(OC)cc(C(C)C)c(CCl)c1-c1ccc(F)cc1
InChIInChI=1S/C20H24ClFO3/c1-13(2)16-11-18(24-4)20(25-10-9-23-3)19(17(16)12-21)14-5-7-15(22)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyIJDYVLQHLGAOPD-UHFFFAOYSA-N
MW366.86 g/mol
LogP5.39
Rot. Bonds8

About 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene

4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene (PubChem CID 23352386) has the molecular formula C20H24ClFO3 and a molecular weight of 366.86 g/mol. Its IUPAC name is 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene
PubChem CID23352386
Molecular FormulaC20H24ClFO3
Molecular Weight366.86 g/mol
Exact Mass366.14
IUPAC Name4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene
SMILESCOCCOc1c(OC)cc(C(C)C)c(CCl)c1-c1ccc(F)cc1
InChIInChI=1S/C20H24ClFO3/c1-13(2)16-11-18(24-4)20(25-10-9-23-3)19(17(16)12-21)14-5-7-15(22)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyIJDYVLQHLGAOPD-UHFFFAOYSA-N
XLogP5.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.86
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene?
The IUPAC name of 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene (CID 23352386) is 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene.
What is the SMILES notation for 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene?
The canonical SMILES for 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene is COCCOc1c(OC)cc(C(C)C)c(CCl)c1-c1ccc(F)cc1.
What is the InChIKey of 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene?
The InChIKey is IJDYVLQHLGAOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFO3/c1-13(2)16-11-18(24-4)20(25-10-9-23-3)19(17(16)12-21)14-5-7-15(22)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3.
What are the key properties of 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene?
4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene has a molecular weight of 366.86 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene is sourced from PubChem (CID 23352386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).