1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene

C22H28Br2O4 — CID 164911940

IUPAC1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene
SMILESCCOCOc1c(Br)cccc1CCCCc1cccc(Br)c1OCOCC
InChIInChI=1S/C22H28Br2O4/c1-3-25-15-27-21-17(11-7-13-19(21)23)9-5-6-10-18-12-8-14-20(24)22(18)28-16-26-4-2/h7-8,11-14H,3-6,9-10,15-16H2,1-2H3
InChIKeyRLRDPBUIHLWTKW-UHFFFAOYSA-N
MW516.27 g/mol
LogP6.52
Rot. Bonds13

About 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene

1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene (PubChem CID 164911940) has the molecular formula C22H28Br2O4 and a molecular weight of 516.27 g/mol. Its IUPAC name is 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene
PubChem CID164911940
Molecular FormulaC22H28Br2O4
Molecular Weight516.27 g/mol
Exact Mass514.04
IUPAC Name1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene
SMILESCCOCOc1c(Br)cccc1CCCCc1cccc(Br)c1OCOCC
InChIInChI=1S/C22H28Br2O4/c1-3-25-15-27-21-17(11-7-13-19(21)23)9-5-6-10-18-12-8-14-20(24)22(18)28-16-26-4-2/h7-8,11-14H,3-6,9-10,15-16H2,1-2H3
InChIKeyRLRDPBUIHLWTKW-UHFFFAOYSA-N
XLogP6.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.27
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
1-bromo-3-(bromomethyl)-2-(methoxymethoxy)benzene
CID 65364520
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
1-bromo-3-(chloromethyl)-2-(phenylmethoxymethoxy)benzene
CID 102939932
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 62937844
2-(ethoxymethoxy)-3-(2-methylpropyl)phenol
CID 11345115
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
1,3-dibromo-5-(bromomethyl)-2-(ethoxymethoxy)benzene
CID 107745815
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene?
The IUPAC name of 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene (CID 164911940) is 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene.
What is the SMILES notation for 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene?
The canonical SMILES for 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene is CCOCOc1c(Br)cccc1CCCCc1cccc(Br)c1OCOCC.
What is the InChIKey of 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene?
The InChIKey is RLRDPBUIHLWTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2O4/c1-3-25-15-27-21-17(11-7-13-19(21)23)9-5-6-10-18-12-8-14-20(24)22(18)28-16-26-4-2/h7-8,11-14H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene?
1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene has a molecular weight of 516.27 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene is sourced from PubChem (CID 164911940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).