5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene

C22H27BrO — CID 123483521

IUPAC5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene
SMILESCCOc1cc(Br)cc(C=Cc2cc(C(C)(C)C)ccc2C)c1C
InChIInChI=1S/C22H27BrO/c1-7-24-21-14-20(23)13-18(16(21)3)10-9-17-12-19(22(4,5)6)11-8-15(17)2/h8-14H,7H2,1-6H3
InChIKeyLYWKGCSUZTXMCX-UHFFFAOYSA-N
MW387.36 g/mol
LogP6.93
Rot. Bonds4

About 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene

5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene (PubChem CID 123483521) has the molecular formula C22H27BrO and a molecular weight of 387.36 g/mol. Its IUPAC name is 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene
PubChem CID123483521
Molecular FormulaC22H27BrO
Molecular Weight387.36 g/mol
Exact Mass386.12
IUPAC Name5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene
SMILESCCOc1cc(Br)cc(C=Cc2cc(C(C)(C)C)ccc2C)c1C
InChIInChI=1S/C22H27BrO/c1-7-24-21-14-20(23)13-18(16(21)3)10-9-17-12-19(22(4,5)6)11-8-15(17)2/h8-14H,7H2,1-6H3
InChIKeyLYWKGCSUZTXMCX-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-ethoxyphenyl)ethenyl]phenyl]ethenyl]-1-ethoxybenzene
CID 102415018
(E)-3-(5-tert-butyl-2-methylphenyl)prop-2-en-1-amine
CID 82282686
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
4-bromo-6-[2-(5-bromo-2-chloro-3-ethoxyphenyl)ethenyl]-1-chloronaphthalene
CID 139271069
5-tert-butyl-2-ethoxy-N-methylaniline
CID 82264357
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
3-(5-bromo-2-ethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4096467
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941994
2-(4-tert-butyl-2-ethoxyphenyl)-3-methylpyridine
CID 132851344
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
CID 95466871

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene?
The IUPAC name of 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene (CID 123483521) is 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene.
What is the SMILES notation for 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene?
The canonical SMILES for 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene is CCOc1cc(Br)cc(C=Cc2cc(C(C)(C)C)ccc2C)c1C.
What is the InChIKey of 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene?
The InChIKey is LYWKGCSUZTXMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO/c1-7-24-21-14-20(23)13-18(16(21)3)10-9-17-12-19(22(4,5)6)11-8-15(17)2/h8-14H,7H2,1-6H3.
What are the key properties of 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene?
5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene has a molecular weight of 387.36 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(5-tert-butyl-2-methylphenyl)ethenyl]-3-ethoxy-2-methylbenzene is sourced from PubChem (CID 123483521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).