4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile

C16H12Cl2INO2 — CID 91683465

IUPAC4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
SMILESCCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2INO2/c1-2-21-15-7-11(8-20)6-14(19)16(15)22-9-10-3-4-12(17)13(18)5-10/h3-7H,2,9H2,1H3
InChIKeyKYQQMNOBVPIJQI-UHFFFAOYSA-N
MW448.09 g/mol
LogP5.45
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile

4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile (PubChem CID 91683465) has the molecular formula C16H12Cl2INO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
PubChem CID91683465
Molecular FormulaC16H12Cl2INO2
Molecular Weight448.09 g/mol
Exact Mass446.93
IUPAC Name4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
SMILESCCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2INO2/c1-2-21-15-7-11(8-20)6-14(19)16(15)22-9-10-3-4-12(17)13(18)5-10/h3-7H,2,9H2,1H3
InChIKeyKYQQMNOBVPIJQI-UHFFFAOYSA-N
XLogP5.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 55.45
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-iodo-5-methoxybenzonitrile
CID 91683464
2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene
CID 126093911
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 107878022
3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile
CID 2976167
[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-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
(5Z)-3-butyl-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060164
1,2-dichloro-4-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]benzene
CID 29009783
(NZ)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]hydroxylamine
CID 91689806

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile?
The IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile (CID 91683465) is 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile is CCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile?
The InChIKey is KYQQMNOBVPIJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2INO2/c1-2-21-15-7-11(8-20)6-14(19)16(15)22-9-10-3-4-12(17)13(18)5-10/h3-7H,2,9H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile?
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile has a molecular weight of 448.09 g/mol, XLogP of 5.45, 5 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-ethoxy-5-iodobenzonitrile is sourced from PubChem (CID 91683465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).