N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline

C28H26INO3 — CID 126128627

IUPACN-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
SMILESCCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C28H26INO3/c1-2-31-27-18-22(17-26(29)28(27)32-20-21-9-5-3-6-10-21)19-30-23-13-15-25(16-14-23)33-24-11-7-4-8-12-24/h3-18,30H,2,19-20H2,1H3
InChIKeyXUFDVPOHNWOEEA-UHFFFAOYSA-N
MW551.42 g/mol
LogP7.67
Rot. Bonds10

About N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline

N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline (PubChem CID 126128627) has the molecular formula C28H26INO3 and a molecular weight of 551.42 g/mol. Its IUPAC name is N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
PubChem CID126128627
Molecular FormulaC28H26INO3
Molecular Weight551.42 g/mol
Exact Mass551.10
IUPAC NameN-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
SMILESCCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C28H26INO3/c1-2-31-27-18-22(17-26(29)28(27)32-20-21-9-5-3-6-10-21)19-30-23-13-15-25(16-14-23)33-24-11-7-4-8-12-24/h3-18,30H,2,19-20H2,1H3
InChIKeyXUFDVPOHNWOEEA-UHFFFAOYSA-N
XLogP7.67
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.42
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 126256639
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline?
The IUPAC name of N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline (CID 126128627) is N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline?
The canonical SMILES for N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline is CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCc1ccccc1.
What is the InChIKey of N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline?
The InChIKey is XUFDVPOHNWOEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26INO3/c1-2-31-27-18-22(17-26(29)28(27)32-20-21-9-5-3-6-10-21)19-30-23-13-15-25(16-14-23)33-24-11-7-4-8-12-24/h3-18,30H,2,19-20H2,1H3.
What are the key properties of N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline?
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline has a molecular weight of 551.42 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline is sourced from PubChem (CID 126128627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).