4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile

C16H13BrClNO2 — CID 91683301

IUPAC4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCc1cccc(Br)c1
InChIInChI=1S/C16H13BrClNO2/c1-2-20-15-8-12(9-19)7-14(18)16(15)21-10-11-4-3-5-13(17)6-11/h3-8H,2,10H2,1H3
InChIKeyPUXYIQAJURTEOH-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.95
Rot. Bonds5

About 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile

4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile (PubChem CID 91683301) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
PubChem CID91683301
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCc1cccc(Br)c1
InChIInChI=1S/C16H13BrClNO2/c1-2-20-15-8-12(9-19)7-14(18)16(15)21-10-11-4-3-5-13(17)6-11/h3-8H,2,10H2,1H3
InChIKeyPUXYIQAJURTEOH-UHFFFAOYSA-N
XLogP4.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
CID 91683303
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
CID 91683362
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
CID 91683465
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
3-[(3-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103567180
3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 19060332
[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methanol
CID 28898339
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile (CID 91683301) is 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Cl)c1OCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile?
The InChIKey is PUXYIQAJURTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-2-20-15-8-12(9-19)7-14(18)16(15)21-10-11-4-3-5-13(17)6-11/h3-8H,2,10H2,1H3.
What are the key properties of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile?
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile has a molecular weight of 366.64 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile is sourced from PubChem (CID 91683301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).