sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol

C30H48Br3NaO7 — CID 163931681

IUPACsodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol
SMILESC1CCOC1.COc1ccc(Br)cc1CBr.COc1ccc(Br)cc1COCCCCCO.OCCCCCO.[H-].[Na+]
InChIInChI=1S/C13H19BrO3.C8H8Br2O.C5H12O2.C4H8O.Na.H/c1-16-13-6-5-12(14)9-11(13)10-17-8-4-2-3-7-15;1-11-8-3-2-7(10)4-6(8)5-9;6-4-2-1-3-5-7;1-2-4-5-3-1;;/h5-6,9,15H,2-4,7-8,10H2,1H3;2-4H,5H2,1H3;6-7H,1-5H2;1-4H2;;/q;;;;+1;-1
InChIKeyFHVPEPVZIQVIFQ-UHFFFAOYSA-N
MW783.41 g/mol
LogP4.54
Rot. Bonds14

About sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol

sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol (PubChem CID 163931681) has the molecular formula C30H48Br3NaO7 and a molecular weight of 783.41 g/mol. Its IUPAC name is sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol.

Molecular Properties

Compound Namesodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol
PubChem CID163931681
Molecular FormulaC30H48Br3NaO7
Molecular Weight783.41 g/mol
Exact Mass780.08
IUPAC Namesodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol
SMILESC1CCOC1.COc1ccc(Br)cc1CBr.COc1ccc(Br)cc1COCCCCCO.OCCCCCO.[H-].[Na+]
InChIInChI=1S/C13H19BrO3.C8H8Br2O.C5H12O2.C4H8O.Na.H/c1-16-13-6-5-12(14)9-11(13)10-17-8-4-2-3-7-15;1-11-8-3-2-7(10)4-6(8)5-9;6-4-2-1-3-5-7;1-2-4-5-3-1;;/h5-6,9,15H,2-4,7-8,10H2,1H3;2-4H,5H2,1H3;6-7H,1-5H2;1-4H2;;/q;;;;+1;-1
InChIKeyFHVPEPVZIQVIFQ-UHFFFAOYSA-N
XLogP4.54
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.41
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-methoxyphenyl)methoxy]ethanol
CID 162503231
4-bromo-2-(2-cyclopropylethoxymethyl)-1-methoxybenzene
CID 106203721
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
N-[2-[(5-bromo-2-methoxyphenyl)methoxy]ethyl]propan-2-amine
CID 62342039
4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
CID 79112669
4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene
CID 106666445
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol
CID 115666249
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
2-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 60774401
2-[(5-bromo-2-methoxyphenyl)methyl-cyclohexylamino]ethanol
CID 60694517
4-bromo-2-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006552

Frequently Asked Questions

What is the IUPAC name of sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol?
The IUPAC name of sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol (CID 163931681) is sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol.
What is the SMILES notation for sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol?
The canonical SMILES for sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol is C1CCOC1.COc1ccc(Br)cc1CBr.COc1ccc(Br)cc1COCCCCCO.OCCCCCO.[H-].[Na+].
What is the InChIKey of sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol?
The InChIKey is FHVPEPVZIQVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3.C8H8Br2O.C5H12O2.C4H8O.Na.H/c1-16-13-6-5-12(14)9-11(13)10-17-8-4-2-3-7-15;1-11-8-3-2-7(10)4-6(8)5-9;6-4-2-1-3-5-7;1-2-4-5-3-1;;/h5-6,9,15H,2-4,7-8,10H2,1H3;2-4H,5H2,1H3;6-7H,1-5H2;1-4H2;;/q;;;;+1;-1.
What are the key properties of sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol?
sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol has a molecular weight of 783.41 g/mol, XLogP of 4.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methoxy]pentan-1-ol;hydride;oxolane;pentane-1,5-diol is sourced from PubChem (CID 163931681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).