3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile

C16H12ClNO3 — CID 115955624

IUPAC3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1c(Cl)cccc1C=O
InChIInChI=1S/C16H12ClNO3/c1-20-15-6-5-11(8-18)7-13(15)10-21-16-12(9-19)3-2-4-14(16)17/h2-7,9H,10H2,1H3
InChIKeyQKBJDIPEQFCPPY-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.61
Rot. Bonds5

About 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile

3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile (PubChem CID 115955624) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
PubChem CID115955624
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1c(Cl)cccc1C=O
InChIInChI=1S/C16H12ClNO3/c1-20-15-6-5-11(8-18)7-13(15)10-21-16-12(9-19)3-2-4-14(16)17/h2-7,9H,10H2,1H3
InChIKeyQKBJDIPEQFCPPY-UHFFFAOYSA-N
XLogP3.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
CID 115955743
3-chloro-2-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 115955681
3-chloro-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 112611328
3-chloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 102876870
3-chloro-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 112611304
3-chloro-2-[(2,5-dichlorophenyl)methoxy]benzaldehyde
CID 112611220
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
3-chloro-2-[(2,5-difluorophenyl)methoxy]benzaldehyde
CID 112611434
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
CID 103291275
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile (CID 115955624) is 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1COc1c(Cl)cccc1C=O.
What is the InChIKey of 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
The InChIKey is QKBJDIPEQFCPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-20-15-6-5-11(8-18)7-13(15)10-21-16-12(9-19)3-2-4-14(16)17/h2-7,9H,10H2,1H3.
What are the key properties of 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile has a molecular weight of 301.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 115955624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).