3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline

C23H21Cl3INO2 — CID 126127342

IUPAC3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
SMILESCCOc1cc(CNc2cccc(Cl)c2C)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl3INO2/c1-3-29-22-10-15(12-28-21-6-4-5-18(25)14(21)2)9-20(27)23(22)30-13-16-7-8-17(24)11-19(16)26/h4-11,28H,3,12-13H2,1-2H3
InChIKeyXTQPMKZDOSYDEA-UHFFFAOYSA-N
MW576.69 g/mol
LogP8.15
Rot. Bonds8

About 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline

3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline (PubChem CID 126127342) has the molecular formula C23H21Cl3INO2 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
PubChem CID126127342
Molecular FormulaC23H21Cl3INO2
Molecular Weight576.69 g/mol
Exact Mass574.97
IUPAC Name3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
SMILESCCOc1cc(CNc2cccc(Cl)c2C)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl3INO2/c1-3-29-22-10-15(12-28-21-6-4-5-18(25)14(21)2)9-20(27)23(22)30-13-16-7-8-17(24)11-19(16)26/h4-11,28H,3,12-13H2,1-2H3
InChIKeyXTQPMKZDOSYDEA-UHFFFAOYSA-N
XLogP8.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
CID 126127015
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methanol
CID 2933314
3-chloro-N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123855
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
5-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122245
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
CID 126124007
3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 126123769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline (CID 126127342) is 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline is CCOc1cc(CNc2cccc(Cl)c2C)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline?
The InChIKey is XTQPMKZDOSYDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3INO2/c1-3-29-22-10-15(12-28-21-6-4-5-18(25)14(21)2)9-20(27)23(22)30-13-16-7-8-17(24)11-19(16)26/h4-11,28H,3,12-13H2,1-2H3.
What are the key properties of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline?
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline has a molecular weight of 576.69 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).