3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile

C16H13ClFNO3 — CID 7893328

IUPAC3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1ccc(COc2c(Cl)cc(C#N)cc2OC)cc1F
InChIInChI=1S/C16H13ClFNO3/c1-20-14-4-3-10(6-13(14)18)9-22-16-12(17)5-11(8-19)7-15(16)21-2/h3-7H,9H2,1-2H3
InChIKeyPXPXKMFFORYUDJ-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.95
Rot. Bonds5

About 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile

3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile (PubChem CID 7893328) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
PubChem CID7893328
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1ccc(COc2c(Cl)cc(C#N)cc2OC)cc1F
InChIInChI=1S/C16H13ClFNO3/c1-20-14-4-3-10(6-13(14)18)9-22-16-12(17)5-11(8-19)7-15(16)21-2/h3-7H,9H2,1-2H3
InChIKeyPXPXKMFFORYUDJ-UHFFFAOYSA-N
XLogP3.95
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 91683464
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
3-chloro-5-fluoro-4-phenylmethoxybenzonitrile
CID 117408938
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
[3-chloro-2-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 115951940
2-fluoro-1-methoxy-4-(phenoxymethyl)benzene
CID 60627904
4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 2974967
3-chloro-2-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 115955681
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
CID 20988824
3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile
CID 8977323
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile (CID 7893328) is 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile is COc1ccc(COc2c(Cl)cc(C#N)cc2OC)cc1F.
What is the InChIKey of 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
The InChIKey is PXPXKMFFORYUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-20-14-4-3-10(6-13(14)18)9-22-16-12(17)5-11(8-19)7-15(16)21-2/h3-7H,9H2,1-2H3.
What are the key properties of 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile?
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile has a molecular weight of 321.74 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 7893328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).