4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine

C18H20BrNO — CID 67070335

IUPAC4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine
SMILESCOc1c(C=Cc2ccncc2)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C18H20BrNO/c1-18(2,3)16-12-15(19)11-14(17(16)21-4)6-5-13-7-9-20-10-8-13/h5-12H,1-4H3
InChIKeyQYVNWQXRPKVOLK-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.32
Rot. Bonds3

About 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine

4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine (PubChem CID 67070335) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine.

Molecular Properties

Compound Name4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine
PubChem CID67070335
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine
SMILESCOc1c(C=Cc2ccncc2)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C18H20BrNO/c1-18(2,3)16-12-15(19)11-14(17(16)21-4)6-5-13-7-9-20-10-8-13/h5-12H,1-4H3
InChIKeyQYVNWQXRPKVOLK-UHFFFAOYSA-N
XLogP5.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide
CID 77259945
4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline
CID 88996688
1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 59372480
N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67286866
4-[2-[2,4,5-tris(2-pyridin-4-ylethenyl)phenyl]ethenyl]pyridine
CID 86183195
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]pyridine
CID 144798319
N-[(5-bromo-3-tert-butyl-2-methoxyphenyl)methyl]hydroxylamine
CID 117465362
4-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
CID 175586718
2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde
CID 87415054
2,4-dimethoxy-5-[(Z)-2-pyridin-4-ylethenyl]pyrimidine
CID 11694423
1-[3-tert-butyl-4-methoxy-5-(2-phenylethenyl)phenyl]pyrimidine-2,4-dione
CID 67066424
4-[(Z)-2-(3-bromophenyl)ethenyl]pyridine
CID 10038211

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine?
The IUPAC name of 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine (CID 67070335) is 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine.
What is the SMILES notation for 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine?
The canonical SMILES for 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine is COc1c(C=Cc2ccncc2)cc(Br)cc1C(C)(C)C.
What is the InChIKey of 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine?
The InChIKey is QYVNWQXRPKVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-18(2,3)16-12-15(19)11-14(17(16)21-4)6-5-13-7-9-20-10-8-13/h5-12H,1-4H3.
What are the key properties of 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine?
4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine has a molecular weight of 346.27 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine is sourced from PubChem (CID 67070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).