3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline

C21H17Cl3INO2 — CID 126374154

IUPAC3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3INO2/c1-27-20-8-13(11-26-17-4-2-3-15(22)9-17)7-19(25)21(20)28-12-14-5-6-16(23)10-18(14)24/h2-10,26H,11-12H2,1H3
InChIKeyCHLGWOFDFMPYRA-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.45
Rot. Bonds7

About 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline

3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline (PubChem CID 126374154) has the molecular formula C21H17Cl3INO2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
PubChem CID126374154
Molecular FormulaC21H17Cl3INO2
Molecular Weight548.64 g/mol
Exact Mass546.94
IUPAC Name3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3INO2/c1-27-20-8-13(11-26-17-4-2-3-15(22)9-17)7-19(25)21(20)28-12-14-5-6-16(23)10-18(14)24/h2-10,26H,11-12H2,1H3
InChIKeyCHLGWOFDFMPYRA-UHFFFAOYSA-N
XLogP7.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.45
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
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline (CID 126374154) is 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline is COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The InChIKey is CHLGWOFDFMPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3INO2/c1-27-20-8-13(11-26-17-4-2-3-15(22)9-17)7-19(25)21(20)28-12-14-5-6-16(23)10-18(14)24/h2-10,26H,11-12H2,1H3.
What are the key properties of 3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline has a molecular weight of 548.64 g/mol, XLogP of 7.45, 7 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-iodo-5-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 126374154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).