3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile

C16H12INO3 — CID 103568020

IUPAC3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C16H12INO3/c1-20-14-6-11(9-18)7-15(8-14)21-10-16(19)12-2-4-13(17)5-3-12/h2-8H,10H2,1H3
InChIKeySCANALWYUABOOY-UHFFFAOYSA-N
MW393.18 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile

3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile (PubChem CID 103568020) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
PubChem CID103568020
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C16H12INO3/c1-20-14-6-11(9-18)7-15(8-14)21-10-16(19)12-2-4-13(17)5-3-12/h2-8H,10H2,1H3
InChIKeySCANALWYUABOOY-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568002
2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 102674505
(3,5-dimethoxyphenyl)-(4-iodophenyl)methanone
CID 24723154
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one
CID 115496045
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(2-methylidenebutoxy)benzonitrile
CID 103567099
2-(3-cyano-5-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 103566935
3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
CID 103567984
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
2-(3,4-difluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43612503
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile (CID 103568020) is 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCC(=O)c2ccc(I)cc2)c1.
What is the InChIKey of 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
The InChIKey is SCANALWYUABOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO3/c1-20-14-6-11(9-18)7-15(8-14)21-10-16(19)12-2-4-13(17)5-3-12/h2-8H,10H2,1H3.
What are the key properties of 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile has a molecular weight of 393.18 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103568020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).