N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline

C32H28INO3 — CID 126122837

IUPACN-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
SMILESCCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C32H28INO3/c1-2-35-31-20-23(21-34-26-15-17-28(18-16-26)37-27-12-4-3-5-13-27)19-30(33)32(31)36-22-25-11-8-10-24-9-6-7-14-29(24)25/h3-20,34H,2,21-22H2,1H3
InChIKeyMEIHRCSUBIICHG-UHFFFAOYSA-N
MW601.48 g/mol
LogP8.83
Rot. Bonds10

About N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline

N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline (PubChem CID 126122837) has the molecular formula C32H28INO3 and a molecular weight of 601.48 g/mol. Its IUPAC name is N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
PubChem CID126122837
Molecular FormulaC32H28INO3
Molecular Weight601.48 g/mol
Exact Mass601.11
IUPAC NameN-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
SMILESCCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C32H28INO3/c1-2-35-31-20-23(21-34-26-15-17-28(18-16-26)37-27-12-4-3-5-13-27)19-30(33)32(31)36-22-25-11-8-10-24-9-6-7-14-29(24)25/h3-20,34H,2,21-22H2,1H3
InChIKeyMEIHRCSUBIICHG-UHFFFAOYSA-N
XLogP8.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 58.83
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-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410
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]aniline
CID 126127038
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
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-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 126256639
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-fluoroaniline
CID 126202804

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline?
The IUPAC name of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline (CID 126122837) is N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline?
The canonical SMILES for N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline is CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline?
The InChIKey is MEIHRCSUBIICHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28INO3/c1-2-35-31-20-23(21-34-26-15-17-28(18-16-26)37-27-12-4-3-5-13-27)19-30(33)32(31)36-22-25-11-8-10-24-9-6-7-14-29(24)25/h3-20,34H,2,21-22H2,1H3.
What are the key properties of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline?
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline has a molecular weight of 601.48 g/mol, XLogP of 8.83, 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-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline is sourced from PubChem (CID 126122837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).