4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile

C15H10Cl2INO2 — CID 91683464

IUPAC4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2INO2/c1-20-14-6-10(7-19)5-13(18)15(14)21-8-9-2-3-11(16)12(17)4-9/h2-6H,8H2,1H3
InChIKeyRQIRRPAWPZJRJV-UHFFFAOYSA-N
MW434.06 g/mol
LogP5.06
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile

4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile (PubChem CID 91683464) has the molecular formula C15H10Cl2INO2 and a molecular weight of 434.06 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
PubChem CID91683464
Molecular FormulaC15H10Cl2INO2
Molecular Weight434.06 g/mol
Exact Mass432.91
IUPAC Name4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2INO2/c1-20-14-6-10(7-19)5-13(18)15(14)21-8-9-2-3-11(16)12(17)4-9/h2-6H,8H2,1H3
InChIKeyRQIRRPAWPZJRJV-UHFFFAOYSA-N
XLogP5.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.06
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
CID 91683465
[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanol
CID 1319055
4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 2974967
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
CID 2229018
3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
CID 6456880
3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 107878022
(Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379275
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
CID 28690184
2-(4-cyano-2-iodo-6-methoxyphenoxy)acetamide
CID 19617721
2-[(3,4-dichlorophenyl)methoxy]-4-methoxybenzonitrile
CID 22683873

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile?
The IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile (CID 91683464) is 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile is COc1cc(C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile?
The InChIKey is RQIRRPAWPZJRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2INO2/c1-20-14-6-10(7-19)5-13(18)15(14)21-8-9-2-3-11(16)12(17)4-9/h2-6H,8H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile?
4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile has a molecular weight of 434.06 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile is sourced from PubChem (CID 91683464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).