1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene

C24H31BrO — CID 177315432

IUPAC1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Br)cc(C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H31BrO/c1-9-10-26-22-20(11-16(2)12-21(22)25)17-13-18(23(3,4)5)15-19(14-17)24(6,7)8/h9,11-15H,1,10H2,2-8H3
InChIKeyDCHMMBOXOILUSN-UHFFFAOYSA-N
MW415.42 g/mol
LogP7.58
Rot. Bonds4

About 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene

1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene (PubChem CID 177315432) has the molecular formula C24H31BrO and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene
PubChem CID177315432
Molecular FormulaC24H31BrO
Molecular Weight415.42 g/mol
Exact Mass414.16
IUPAC Name1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Br)cc(C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H31BrO/c1-9-10-26-22-20(11-16(2)12-21(22)25)17-13-18(23(3,4)5)15-19(14-17)24(6,7)8/h9,11-15H,1,10H2,2-8H3
InChIKeyDCHMMBOXOILUSN-UHFFFAOYSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene 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

1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene
CID 20749767
2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol
CID 177315447
1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene
CID 139964874
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentakis(prop-2-enoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932372
CID 67550779
CID 67550779
1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
CID 50888521
1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene
CID 153312052
(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
CID 139964809
1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene
CID 18347303
1-bromo-3-phenyl-2-prop-2-enoxybenzene
CID 18347636
2-but-3-enoxy-5-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-1,3-dichlorobenzene;1,3-dibromo-2-but-3-enoxy-5-[2-(3,5-dibromo-4-but-3-enoxyphenyl)propan-2-yl]benzene;1,3-dibromo-5-[2-(3,5-dibromo-4-pent-4-enoxyphenyl)propan-2-yl]-2-pent-4-enoxybenzene;1,3-dibromo-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene;1,3-dichloro-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]-2-pent-4-enoxybenzene;1,3-dichloro-5-[2-(3,5-dichloro-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene
CID 159018125
chloro-(3,5-ditert-butyl-2-prop-2-enoxyphenyl)-dimethylsilane
CID 18347404

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene?
The IUPAC name of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene (CID 177315432) is 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene?
The canonical SMILES for 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene is C=CCOc1c(Br)cc(C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene?
The InChIKey is DCHMMBOXOILUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO/c1-9-10-26-22-20(11-16(2)12-21(22)25)17-13-18(23(3,4)5)15-19(14-17)24(6,7)8/h9,11-15H,1,10H2,2-8H3.
What are the key properties of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene?
1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene has a molecular weight of 415.42 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene is sourced from PubChem (CID 177315432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).