N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline

C23H23FINO3 — CID 126128629

IUPACN-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCc1cccc(F)c1
InChIInChI=1S/C23H23FINO3/c1-3-28-22-13-17(14-26-19-7-9-20(27-2)10-8-19)12-21(25)23(22)29-15-16-5-4-6-18(24)11-16/h4-13,26H,3,14-15H2,1-2H3
InChIKeyXUPLCYXGDFVQTH-UHFFFAOYSA-N
MW507.34 g/mol
LogP6.03
Rot. Bonds9

About N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline

N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline (PubChem CID 126128629) has the molecular formula C23H23FINO3 and a molecular weight of 507.34 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
PubChem CID126128629
Molecular FormulaC23H23FINO3
Molecular Weight507.34 g/mol
Exact Mass507.07
IUPAC NameN-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCc1cccc(F)c1
InChIInChI=1S/C23H23FINO3/c1-3-28-22-13-17(14-26-19-7-9-20(27-2)10-8-19)12-21(25)23(22)29-15-16-5-4-6-18(24)11-16/h4-13,26H,3,14-15H2,1-2H3
InChIKeyXUPLCYXGDFVQTH-UHFFFAOYSA-N
XLogP6.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126121041
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
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
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline (CID 126128629) is N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline is CCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCc1cccc(F)c1.
What is the InChIKey of N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline?
The InChIKey is XUPLCYXGDFVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FINO3/c1-3-28-22-13-17(14-26-19-7-9-20(27-2)10-8-19)12-21(25)23(22)29-15-16-5-4-6-18(24)11-16/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline?
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline has a molecular weight of 507.34 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 126128629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).