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

C24H25FINO3 — CID 126128745

IUPAC4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
SMILESCCOc1ccc(NCc2cc(I)c(OCc3ccc(F)cc3)c(OCC)c2)cc1
InChIInChI=1S/C24H25FINO3/c1-3-28-21-11-9-20(10-12-21)27-15-18-13-22(26)24(23(14-18)29-4-2)30-16-17-5-7-19(25)8-6-17/h5-14,27H,3-4,15-16H2,1-2H3
InChIKeyYNJDKEBAENYKEN-UHFFFAOYSA-N
MW521.37 g/mol
LogP6.42
Rot. Bonds10

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

4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline (PubChem CID 126128745) has the molecular formula C24H25FINO3 and a molecular weight of 521.37 g/mol. Its IUPAC name is 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
PubChem CID126128745
Molecular FormulaC24H25FINO3
Molecular Weight521.37 g/mol
Exact Mass521.09
IUPAC Name4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
SMILESCCOc1ccc(NCc2cc(I)c(OCc3ccc(F)cc3)c(OCC)c2)cc1
InChIInChI=1S/C24H25FINO3/c1-3-28-21-11-9-20(10-12-21)27-15-18-13-22(26)24(23(14-18)29-4-2)30-16-17-5-7-19(25)8-6-17/h5-14,27H,3-4,15-16H2,1-2H3
InChIKeyYNJDKEBAENYKEN-UHFFFAOYSA-N
XLogP6.42
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 56.42
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-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-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
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-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
1-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223346
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
The IUPAC name of 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline (CID 126128745) is 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline is CCOc1ccc(NCc2cc(I)c(OCc3ccc(F)cc3)c(OCC)c2)cc1.
What is the InChIKey of 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
The InChIKey is YNJDKEBAENYKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FINO3/c1-3-28-21-11-9-20(10-12-21)27-15-18-13-22(26)24(23(14-18)29-4-2)30-16-17-5-7-19(25)8-6-17/h5-14,27H,3-4,15-16H2,1-2H3.
What are the key properties of 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline has a molecular weight of 521.37 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline is sourced from PubChem (CID 126128745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).