2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide

C21H26BrNO2 — CID 175530104

IUPAC2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide
SMILESBr.CCC1C=CC=CC1(c1cc(OC)ccc1O)C1C=CC=CN1C
InChIInChI=1S/C21H25NO2.BrH/c1-4-16-9-5-7-13-21(16,20-10-6-8-14-22(20)2)18-15-17(24-3)11-12-19(18)23;/h5-16,20,23H,4H2,1-3H3;1H
InChIKeyVJPYBAANPQYWIZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.75
Rot. Bonds4

About 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide

2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide (PubChem CID 175530104) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide.

Molecular Properties

Compound Name2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide
PubChem CID175530104
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide
SMILESBr.CCC1C=CC=CC1(c1cc(OC)ccc1O)C1C=CC=CN1C
InChIInChI=1S/C21H25NO2.BrH/c1-4-16-9-5-7-13-21(16,20-10-6-8-14-22(20)2)18-15-17(24-3)11-12-19(18)23;/h5-16,20,23H,4H2,1-3H3;1H
InChIKeyVJPYBAANPQYWIZ-UHFFFAOYSA-N
XLogP4.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide?
The IUPAC name of 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide (CID 175530104) is 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide.
What is the SMILES notation for 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide?
The canonical SMILES for 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide is Br.CCC1C=CC=CC1(c1cc(OC)ccc1O)C1C=CC=CN1C.
What is the InChIKey of 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide?
The InChIKey is VJPYBAANPQYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.BrH/c1-4-16-9-5-7-13-21(16,20-10-6-8-14-22(20)2)18-15-17(24-3)11-12-19(18)23;/h5-16,20,23H,4H2,1-3H3;1H.
What are the key properties of 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide?
2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide has a molecular weight of 404.35 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide is sourced from PubChem (CID 175530104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).