4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene

C30H28ClFO2 — CID 23352397

IUPAC4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(-c2ccc(F)cc2)c1CCl
InChIInChI=1S/C30H28ClFO2/c1-21(2)26-17-28(33-19-22-9-5-3-6-10-22)30(34-20-23-11-7-4-8-12-23)29(27(26)18-31)24-13-15-25(32)16-14-24/h3-17,21H,18-20H2,1-2H3
InChIKeyBOZNBYRWPUGVFL-UHFFFAOYSA-N
MW475.00 g/mol
LogP8.51
Rot. Bonds9

About 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene

4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene (PubChem CID 23352397) has the molecular formula C30H28ClFO2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
PubChem CID23352397
Molecular FormulaC30H28ClFO2
Molecular Weight475.00 g/mol
Exact Mass474.18
IUPAC Name4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(-c2ccc(F)cc2)c1CCl
InChIInChI=1S/C30H28ClFO2/c1-21(2)26-17-28(33-19-22-9-5-3-6-10-22)30(34-20-23-11-7-4-8-12-23)29(27(26)18-31)24-13-15-25(32)16-14-24/h3-17,21H,18-20H2,1-2H3
InChIKeyBOZNBYRWPUGVFL-UHFFFAOYSA-N
XLogP8.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
The IUPAC name of 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene (CID 23352397) is 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene.
What is the SMILES notation for 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
The canonical SMILES for 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene is CC(C)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(-c2ccc(F)cc2)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
The InChIKey is BOZNBYRWPUGVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFO2/c1-21(2)26-17-28(33-19-22-9-5-3-6-10-22)30(34-20-23-11-7-4-8-12-23)29(27(26)18-31)24-13-15-25(32)16-14-24/h3-17,21H,18-20H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene has a molecular weight of 475.00 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene is sourced from PubChem (CID 23352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).