7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine

C21H25BrO3 — CID 22924630

IUPAC7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)C(CBr)Cc1cc2c(c(OCc3ccccc3)c1)OCCO2
InChIInChI=1S/C21H25BrO3/c1-15(2)18(13-22)10-17-11-19-21(24-9-8-23-19)20(12-17)25-14-16-6-4-3-5-7-16/h3-7,11-12,15,18H,8-10,13-14H2,1-2H3
InChIKeyDSOUTCCGRFMWMH-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.25
Rot. Bonds7

About 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine

7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine (PubChem CID 22924630) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine
PubChem CID22924630
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)C(CBr)Cc1cc2c(c(OCc3ccccc3)c1)OCCO2
InChIInChI=1S/C21H25BrO3/c1-15(2)18(13-22)10-17-11-19-21(24-9-8-23-19)20(12-17)25-14-16-6-4-3-5-7-16/h3-7,11-12,15,18H,8-10,13-14H2,1-2H3
InChIKeyDSOUTCCGRFMWMH-UHFFFAOYSA-N
XLogP5.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
CID 22875802
(7-phenylmethoxy-1,3-benzodioxol-5-yl)methanol
CID 91828142
ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
CID 22364456
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
CID 99796454
2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one
CID 13364567
5-(bromomethyl)-1,3-bis(phenylmethoxy)-2-propan-2-ylbenzene
CID 165177480
10,41-bis(phenylmethoxy)-12,18,33,39-tetraoxa-25,26-diazaheptacyclo[38.8.0.02,11.03,8.019,24.027,32.043,48]octatetraconta-1(40),2(11),3,5,7,9,19,21,23,25,27,29,31,41,43,45,47-heptadecaene
CID 54577288
7-benzyl-5-phenylmethoxy-3,4-dihydro-2H-chromene
CID 144528197
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
4-phenylmethoxy-1,3-benzodioxole
CID 14180566
1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875

Frequently Asked Questions

What is the IUPAC name of 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine (CID 22924630) is 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine is CC(C)C(CBr)Cc1cc2c(c(OCc3ccccc3)c1)OCCO2.
What is the InChIKey of 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DSOUTCCGRFMWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-15(2)18(13-22)10-17-11-19-21(24-9-8-23-19)20(12-17)25-14-16-6-4-3-5-7-16/h3-7,11-12,15,18H,8-10,13-14H2,1-2H3.
What are the key properties of 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine?
7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine has a molecular weight of 405.33 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 22924630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).