1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene

C20H24BrClO2 — CID 68794592

IUPAC1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene
SMILESCOCOCc1cc(Cl)c(Cc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H24BrClO2/c1-20(2,3)17-7-5-14(6-8-17)9-15-10-18(21)16(11-19(15)22)12-24-13-23-4/h5-8,10-11H,9,12-13H2,1-4H3
InChIKeyRIRMKFNSIIJKKW-UHFFFAOYSA-N
MW411.77 g/mol
LogP6.11
Rot. Bonds6

About 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene

1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene (PubChem CID 68794592) has the molecular formula C20H24BrClO2 and a molecular weight of 411.77 g/mol. Its IUPAC name is 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene
PubChem CID68794592
Molecular FormulaC20H24BrClO2
Molecular Weight411.77 g/mol
Exact Mass410.06
IUPAC Name1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene
SMILESCOCOCc1cc(Cl)c(Cc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H24BrClO2/c1-20(2,3)17-7-5-14(6-8-17)9-15-10-18(21)16(11-19(15)22)12-24-13-23-4/h5-8,10-11H,9,12-13H2,1-4H3
InChIKeyRIRMKFNSIIJKKW-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.77
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene?
The IUPAC name of 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene (CID 68794592) is 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene.
What is the SMILES notation for 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene?
The canonical SMILES for 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene is COCOCc1cc(Cl)c(Cc2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene?
The InChIKey is RIRMKFNSIIJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClO2/c1-20(2,3)17-7-5-14(6-8-17)9-15-10-18(21)16(11-19(15)22)12-24-13-23-4/h5-8,10-11H,9,12-13H2,1-4H3.
What are the key properties of 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene?
1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene has a molecular weight of 411.77 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(4-tert-butylphenyl)methyl]-4-chloro-2-(methoxymethoxymethyl)benzene is sourced from PubChem (CID 68794592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).