7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene

C24H27BrO2 — CID 59488769

IUPAC7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene
SMILESCCc1ccc(Cc2cccc3cc(COC(C)(C)OC)c(Br)cc23)cc1
InChIInChI=1S/C24H27BrO2/c1-5-17-9-11-18(12-10-17)13-19-7-6-8-20-14-21(23(25)15-22(19)20)16-27-24(2,3)26-4/h6-12,14-15H,5,13,16H2,1-4H3
InChIKeyVMVLFWYGPURMMO-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.65
Rot. Bonds7

About 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene

7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene (PubChem CID 59488769) has the molecular formula C24H27BrO2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene.

Molecular Properties

Compound Name7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene
PubChem CID59488769
Molecular FormulaC24H27BrO2
Molecular Weight427.38 g/mol
Exact Mass426.12
IUPAC Name7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene
SMILESCCc1ccc(Cc2cccc3cc(COC(C)(C)OC)c(Br)cc23)cc1
InChIInChI=1S/C24H27BrO2/c1-5-17-9-11-18(12-10-17)13-19-7-6-8-20-14-21(23(25)15-22(19)20)16-27-24(2,3)26-4/h6-12,14-15H,5,13,16H2,1-4H3
InChIKeyVMVLFWYGPURMMO-UHFFFAOYSA-N
XLogP6.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene?
The IUPAC name of 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene (CID 59488769) is 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene.
What is the SMILES notation for 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene?
The canonical SMILES for 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene is CCc1ccc(Cc2cccc3cc(COC(C)(C)OC)c(Br)cc23)cc1.
What is the InChIKey of 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene?
The InChIKey is VMVLFWYGPURMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO2/c1-5-17-9-11-18(12-10-17)13-19-7-6-8-20-14-21(23(25)15-22(19)20)16-27-24(2,3)26-4/h6-12,14-15H,5,13,16H2,1-4H3.
What are the key properties of 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene?
7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene has a molecular weight of 427.38 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-ethylphenyl)methyl]-6-(2-methoxypropan-2-yloxymethyl)naphthalene is sourced from PubChem (CID 59488769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).