1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride

C31H34Br2O5 — CID 158624927

IUPAC1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride
SMILESCCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.[H][2H]
InChIInChI=1S/C17H19BrO3.C14H13BrO2.H2/c1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-10-2-4-12(5-3-10)17-13-6-7-14(15)11(8-13)9-16;/h4-10H,3,11-12H2,1-2H3;2-8,16H,9H2,1H3;1H/i;;1+1
InChIKeyHYLVWJMGYQLXGF-FCHARDOESA-N
MW647.42 g/mol
LogP9.35
Rot. Bonds10

About 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride

1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride (PubChem CID 158624927) has the molecular formula C31H34Br2O5 and a molecular weight of 647.42 g/mol. Its IUPAC name is 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride.

Molecular Properties

Compound Name1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride
PubChem CID158624927
Molecular FormulaC31H34Br2O5
Molecular Weight647.42 g/mol
Exact Mass645.08
IUPAC Name1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride
SMILESCCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.[H][2H]
InChIInChI=1S/C17H19BrO3.C14H13BrO2.H2/c1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-10-2-4-12(5-3-10)17-13-6-7-14(15)11(8-13)9-16;/h4-10H,3,11-12H2,1-2H3;2-8,16H,9H2,1H3;1H/i;;1+1
InChIKeyHYLVWJMGYQLXGF-FCHARDOESA-N
XLogP9.35
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.42
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride?
The IUPAC name of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride (CID 158624927) is 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride.
What is the SMILES notation for 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride?
The canonical SMILES for 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride is CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.[H][2H].
What is the InChIKey of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride?
The InChIKey is HYLVWJMGYQLXGF-FCHARDOESA-N. The full InChI is InChI=1S/C17H19BrO3.C14H13BrO2.H2/c1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-10-2-4-12(5-3-10)17-13-6-7-14(15)11(8-13)9-16;/h4-10H,3,11-12H2,1-2H3;2-8,16H,9H2,1H3;1H/i;;1+1.
What are the key properties of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride?
1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride has a molecular weight of 647.42 g/mol, XLogP of 9.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride is sourced from PubChem (CID 158624927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).