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

C16H12BrCl2NO2 — CID 91682193

IUPAC3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12BrCl2NO2/c1-2-21-15-6-10(8-20)5-13(17)16(15)22-9-11-3-4-12(18)7-14(11)19/h3-7H,2,9H2,1H3
InChIKeyNOJPVNZCMHNYGC-UHFFFAOYSA-N
MW401.09 g/mol
LogP5.61
Rot. Bonds5

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

3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile (PubChem CID 91682193) has the molecular formula C16H12BrCl2NO2 and a molecular weight of 401.09 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
PubChem CID91682193
Molecular FormulaC16H12BrCl2NO2
Molecular Weight401.09 g/mol
Exact Mass398.94
IUPAC Name3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12BrCl2NO2/c1-2-21-15-6-10(8-20)5-13(17)16(15)22-9-11-3-4-12(18)7-14(11)19/h3-7H,2,9H2,1H3
InChIKeyNOJPVNZCMHNYGC-UHFFFAOYSA-N
XLogP5.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.09
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
CID 2200478
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126247985
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138721
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
The IUPAC name of 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile (CID 91682193) is 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile.
What is the SMILES notation for 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
The canonical SMILES for 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
The InChIKey is NOJPVNZCMHNYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO2/c1-2-21-15-6-10(8-20)5-13(17)16(15)22-9-11-3-4-12(18)7-14(11)19/h3-7H,2,9H2,1H3.
What are the key properties of 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile has a molecular weight of 401.09 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile is sourced from PubChem (CID 91682193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).