3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline

C22H20Cl2INO2 — CID 126373585

IUPAC3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C22H20Cl2INO2/c1-2-27-21-11-15(13-26-18-8-5-7-17(23)12-18)10-20(25)22(21)28-14-16-6-3-4-9-19(16)24/h3-12,26H,2,13-14H2,1H3
InChIKeyTXXHGSNCEQGFBN-UHFFFAOYSA-N
MW528.22 g/mol
LogP7.19
Rot. Bonds8

About 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline

3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline (PubChem CID 126373585) has the molecular formula C22H20Cl2INO2 and a molecular weight of 528.22 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
PubChem CID126373585
Molecular FormulaC22H20Cl2INO2
Molecular Weight528.22 g/mol
Exact Mass526.99
IUPAC Name3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C22H20Cl2INO2/c1-2-27-21-11-15(13-26-18-8-5-7-17(23)12-18)10-20(25)22(21)28-14-16-6-3-4-9-19(16)24/h3-12,26H,2,13-14H2,1H3
InChIKeyTXXHGSNCEQGFBN-UHFFFAOYSA-N
XLogP7.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 57.19
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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
CID 126127015
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 4555271
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline (CID 126373585) is 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline is CCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The InChIKey is TXXHGSNCEQGFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2INO2/c1-2-27-21-11-15(13-26-18-8-5-7-17(23)12-18)10-20(25)22(21)28-14-16-6-3-4-9-19(16)24/h3-12,26H,2,13-14H2,1H3.
What are the key properties of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline has a molecular weight of 528.22 g/mol, XLogP of 7.19, 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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline is sourced from PubChem (CID 126373585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).