1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea

C25H28IN2O6P — CID 89250863

IUPAC1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea
SMILESCCOP(=O)(COc1cccc(Oc2ccc(NC(=O)Nc3ccc(I)c(C)c3)cc2)c1)OCC
InChIInChI=1S/C25H28IN2O6P/c1-4-32-35(30,33-5-2)17-31-22-7-6-8-23(16-22)34-21-12-9-19(10-13-21)27-25(29)28-20-11-14-24(26)18(3)15-20/h6-16H,4-5,17H2,1-3H3,(H2,27,28,29)
InChIKeyXHCMNDWAFYOHMU-UHFFFAOYSA-N
MW610.39 g/mol
LogP7.64
Rot. Bonds11

About 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea

1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea (PubChem CID 89250863) has the molecular formula C25H28IN2O6P and a molecular weight of 610.39 g/mol. Its IUPAC name is 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea
PubChem CID89250863
Molecular FormulaC25H28IN2O6P
Molecular Weight610.39 g/mol
Exact Mass610.07
IUPAC Name1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea
SMILESCCOP(=O)(COc1cccc(Oc2ccc(NC(=O)Nc3ccc(I)c(C)c3)cc2)c1)OCC
InChIInChI=1S/C25H28IN2O6P/c1-4-32-35(30,33-5-2)17-31-22-7-6-8-23(16-22)34-21-12-9-19(10-13-21)27-25(29)28-20-11-14-24(26)18(3)15-20/h6-16H,4-5,17H2,1-3H3,(H2,27,28,29)
InChIKeyXHCMNDWAFYOHMU-UHFFFAOYSA-N
XLogP7.64
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.39
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-4-(diethoxyphosphorylmethoxy)benzamide
CID 143223139
2-(3-ethoxyphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 112977837
2-phenoxy-N-[4-[3-[4-[(2-phenoxyacetyl)amino]phenoxy]phenoxy]phenyl]acetamide
CID 4227761
[3-[(4-ethoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865154
N-(4-methylphenyl)-2-(3-phenoxyphenoxy)acetamide
CID 23904816
1-(3-ethoxyphenyl)-3-(4-ethylphenyl)urea
CID 11536518
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
6-N-(3,4-dimethylphenyl)-2-N-(4-ethoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100441
ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate
CID 56933620
4-(diethoxyphosphorylmethoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 143223118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea?
The IUPAC name of 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea (CID 89250863) is 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea is CCOP(=O)(COc1cccc(Oc2ccc(NC(=O)Nc3ccc(I)c(C)c3)cc2)c1)OCC.
What is the InChIKey of 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea?
The InChIKey is XHCMNDWAFYOHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN2O6P/c1-4-32-35(30,33-5-2)17-31-22-7-6-8-23(16-22)34-21-12-9-19(10-13-21)27-25(29)28-20-11-14-24(26)18(3)15-20/h6-16H,4-5,17H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea?
1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea has a molecular weight of 610.39 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(diethoxyphosphorylmethoxy)phenoxy]phenyl]-3-(4-iodo-3-methylphenyl)urea is sourced from PubChem (CID 89250863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).