5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene

C21H27BrO2 — CID 66762412

IUPAC5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
SMILESCOCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1C(C)C
InChIInChI=1S/C21H27BrO2/c1-14(2)19-10-17(6-7-21(19)24-13-23-5)11-20-15(3)8-18(12-22)9-16(20)4/h6-10,14H,11-13H2,1-5H3
InChIKeyFDIJAKMIOHQINZ-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.90
Rot. Bonds7

About 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene

5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene (PubChem CID 66762412) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
PubChem CID66762412
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
SMILESCOCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1C(C)C
InChIInChI=1S/C21H27BrO2/c1-14(2)19-10-17(6-7-21(19)24-13-23-5)11-20-15(3)8-18(12-22)9-16(20)4/h6-10,14H,11-13H2,1-5H3
InChIKeyFDIJAKMIOHQINZ-UHFFFAOYSA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene?
The IUPAC name of 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene (CID 66762412) is 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene is COCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1C(C)C.
What is the InChIKey of 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene?
The InChIKey is FDIJAKMIOHQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-14(2)19-10-17(6-7-21(19)24-13-23-5)11-20-15(3)8-18(12-22)9-16(20)4/h6-10,14H,11-13H2,1-5H3.
What are the key properties of 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene?
5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene has a molecular weight of 391.35 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene is sourced from PubChem (CID 66762412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).