2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene

C22H21BrO3 — CID 59141082

IUPAC2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene
SMILESCOCOc1ccc(Cc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C22H21BrO3/c1-24-16-26-20-10-7-17(8-11-20)13-19-9-12-22(21(23)14-19)25-15-18-5-3-2-4-6-18/h2-12,14H,13,15-16H2,1H3
InChIKeyMSOUKRACDXKORJ-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.60
Rot. Bonds8

About 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene

2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene (PubChem CID 59141082) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene
PubChem CID59141082
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene
SMILESCOCOc1ccc(Cc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C22H21BrO3/c1-24-16-26-20-10-7-17(8-11-20)13-19-9-12-22(21(23)14-19)25-15-18-5-3-2-4-6-18/h2-12,14H,13,15-16H2,1H3
InChIKeyMSOUKRACDXKORJ-UHFFFAOYSA-N
XLogP5.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-6-(methoxymethoxy)naphthalene
CID 132602813
2-bromo-1-(methoxymethoxy)-4-(methoxymethoxymethyl)benzene
CID 57310009
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
2-[(4-phenylmethoxyphenyl)methyl]azulene
CID 141130846
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
1-[4-(methoxymethoxy)phenyl]-4-(4-methylphenyl)-2-phenylmethoxybenzene
CID 118944139
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141
2,6-diiodo-4-[(4-phenylmethoxyphenyl)methyl]phenol
CID 54243876
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
1-[(Z)-2-[2,4-bis(phenylmethoxy)phenyl]ethenyl]-2-(methoxymethoxy)-4-phenylmethoxybenzene
CID 52916293
2-bromo-4-nitroso-1-phenylmethoxybenzene
CID 130451234

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene?
The IUPAC name of 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene (CID 59141082) is 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene.
What is the SMILES notation for 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene?
The canonical SMILES for 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene is COCOc1ccc(Cc2ccc(OCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene?
The InChIKey is MSOUKRACDXKORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO3/c1-24-16-26-20-10-7-17(8-11-20)13-19-9-12-22(21(23)14-19)25-15-18-5-3-2-4-6-18/h2-12,14H,13,15-16H2,1H3.
What are the key properties of 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene?
2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene has a molecular weight of 413.31 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(methoxymethoxy)phenyl]methyl]-1-phenylmethoxybenzene is sourced from PubChem (CID 59141082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).