3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile

C16H12INO3 — CID 28690184

IUPAC3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(C=O)cc(I)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H12INO3/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7,9H,10H2,1H3
InChIKeyPXADMNNJNCWSJU-UHFFFAOYSA-N
MW393.18 g/mol
LogP3.56
Rot. Bonds5

About 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile

3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile (PubChem CID 28690184) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
PubChem CID28690184
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(C=O)cc(I)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H12INO3/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7,9H,10H2,1H3
InChIKeyPXADMNNJNCWSJU-UHFFFAOYSA-N
XLogP3.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 4770099
4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 2974967
3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxybenzaldehyde
CID 2227802
3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]benzaldehyde
CID 1342243
4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 598181
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 91683464
3-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60888801
3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde
CID 4518004

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile (CID 28690184) is 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile is COc1cc(C=O)cc(I)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is PXADMNNJNCWSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO3/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7,9H,10H2,1H3.
What are the key properties of 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile?
3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 393.18 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 28690184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).