N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide

C30H28ClIN2O4 — CID 126256639

IUPACN-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C30H28ClIN2O4/c1-3-36-28-16-21(18-33-22-11-13-25(14-12-22)38-24-7-5-4-6-8-24)15-27(32)30(28)37-19-29(35)34-23-10-9-20(2)26(31)17-23/h4-17,33H,3,18-19H2,1-2H3,(H,34,35)
InChIKeyMFSWPAZRNDFGOT-UHFFFAOYSA-N
MW642.92 g/mol
LogP8.07
Rot. Bonds11

About N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide (PubChem CID 126256639) has the molecular formula C30H28ClIN2O4 and a molecular weight of 642.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
PubChem CID126256639
Molecular FormulaC30H28ClIN2O4
Molecular Weight642.92 g/mol
Exact Mass642.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C30H28ClIN2O4/c1-3-36-28-16-21(18-33-22-11-13-25(14-12-22)38-24-7-5-4-6-8-24)15-27(32)30(28)37-19-29(35)34-23-10-9-20(2)26(31)17-23/h4-17,33H,3,18-19H2,1-2H3,(H,34,35)
InChIKeyMFSWPAZRNDFGOT-UHFFFAOYSA-N
XLogP8.07
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide
CID 126277621
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
2-[2,6-dichloro-4-[(4-phenoxyanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126266161
2-[2,6-dichloro-4-[(3-chloro-4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126274683
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 137073662
2-[4-[(3-chloroanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 3920331
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol
CID 126127801
2-[4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126272760

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide (CID 126256639) is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide is CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide?
The InChIKey is MFSWPAZRNDFGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClIN2O4/c1-3-36-28-16-21(18-33-22-11-13-25(14-12-22)38-24-7-5-4-6-8-24)15-27(32)30(28)37-19-29(35)34-23-10-9-20(2)26(31)17-23/h4-17,33H,3,18-19H2,1-2H3,(H,34,35).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide?
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide has a molecular weight of 642.92 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide is sourced from PubChem (CID 126256639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).