[2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate

C28H29IN2O4 — CID 163865343

IUPAC[2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate
SMILESCC(C)(I)/C(N)=N/CC(=O)OCC(=O)Oc1ccc(CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29IN2O4/c1-28(2,29)27(30)31-18-25(32)34-19-26(33)35-23-15-13-20(14-16-23)17-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24H,17-19H2,1-2H3,(H2,30,31)
InChIKeyPGDGQGLWWCQGSH-UHFFFAOYSA-N
MW584.45 g/mol
LogP5.08
Rot. Bonds10

About [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate

[2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate (PubChem CID 163865343) has the molecular formula C28H29IN2O4 and a molecular weight of 584.45 g/mol. Its IUPAC name is [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate.

Molecular Properties

Compound Name[2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate
PubChem CID163865343
Molecular FormulaC28H29IN2O4
Molecular Weight584.45 g/mol
Exact Mass584.12
IUPAC Name[2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate
SMILESCC(C)(I)/C(N)=N/CC(=O)OCC(=O)Oc1ccc(CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29IN2O4/c1-28(2,29)27(30)31-18-25(32)34-19-26(33)35-23-15-13-20(14-16-23)17-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24H,17-19H2,1-2H3,(H2,30,31)
InChIKeyPGDGQGLWWCQGSH-UHFFFAOYSA-N
XLogP5.08
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate?
The IUPAC name of [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate (CID 163865343) is [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate.
What is the SMILES notation for [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate?
The canonical SMILES for [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate is CC(C)(I)/C(N)=N/CC(=O)OCC(=O)Oc1ccc(CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate?
The InChIKey is PGDGQGLWWCQGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IN2O4/c1-28(2,29)27(30)31-18-25(32)34-19-26(33)35-23-15-13-20(14-16-23)17-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24H,17-19H2,1-2H3,(H2,30,31).
What are the key properties of [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate?
[2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate has a molecular weight of 584.45 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-diphenylethyl)phenoxy]-2-oxoethyl] 2-[(1-amino-2-iodo-2-methylpropylidene)amino]acetate is sourced from PubChem (CID 163865343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).