4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile

C18H18BrNO4 — CID 18143067

IUPAC4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1cc(OC)c(Br)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-4-23-18-7-12(10-20)5-6-15(18)24-11-13-8-17(22-3)14(19)9-16(13)21-2/h5-9H,4,11H2,1-3H3
InChIKeyWIUCYXNTLLCGEB-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.32
Rot. Bonds7

About 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile

4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile (PubChem CID 18143067) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
PubChem CID18143067
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1cc(OC)c(Br)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-4-23-18-7-12(10-20)5-6-15(18)24-11-13-8-17(22-3)14(19)9-16(13)21-2/h5-9H,4,11H2,1-3H3
InChIKeyWIUCYXNTLLCGEB-UHFFFAOYSA-N
XLogP4.32
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[(5-bromo-2-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 104797266
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
CID 102616079
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 115580571
3-ethoxy-4-hexoxybenzonitrile
CID 20993567

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile (CID 18143067) is 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCc1cc(OC)c(Br)cc1OC.
What is the InChIKey of 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile?
The InChIKey is WIUCYXNTLLCGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-4-23-18-7-12(10-20)5-6-15(18)24-11-13-8-17(22-3)14(19)9-16(13)21-2/h5-9H,4,11H2,1-3H3.
What are the key properties of 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile?
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile has a molecular weight of 392.25 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 18143067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).