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

C23H22Cl2INO2 — CID 126127015

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
SMILESCCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2INO2/c1-3-28-22-11-16(13-27-19-6-4-5-15(2)9-19)10-21(26)23(22)29-14-17-7-8-18(24)12-20(17)25/h4-12,27H,3,13-14H2,1-2H3
InChIKeySARHIMKMDXQYQZ-UHFFFAOYSA-N
MW542.24 g/mol
LogP7.50
Rot. Bonds8

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline (PubChem CID 126127015) has the molecular formula C23H22Cl2INO2 and a molecular weight of 542.24 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
PubChem CID126127015
Molecular FormulaC23H22Cl2INO2
Molecular Weight542.24 g/mol
Exact Mass541.01
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
SMILESCCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2INO2/c1-3-28-22-11-16(13-27-19-6-4-5-15(2)9-19)10-21(26)23(22)29-14-17-7-8-18(24)12-20(17)25/h4-12,27H,3,13-14H2,1-2H3
InChIKeySARHIMKMDXQYQZ-UHFFFAOYSA-N
XLogP7.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.24
LogP ≤ 57.50
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

3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methanol
CID 2933314
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126123231
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline (CID 126127015) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline is CCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline?
The InChIKey is SARHIMKMDXQYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2INO2/c1-3-28-22-11-16(13-27-19-6-4-5-15(2)9-19)10-21(26)23(22)29-14-17-7-8-18(24)12-20(17)25/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline has a molecular weight of 542.24 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126127015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).