[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate

C27H28N2O6 — CID 59041614

IUPAC[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)C(C)c3ccccc3)c2)c(C)c1
InChIInChI=1S/C27H28N2O6/c1-16-12-21(28-25(32)15-34-19(4)30)13-17(2)26(16)35-22-10-11-24(31)23(14-22)29-27(33)18(3)20-8-6-5-7-9-20/h5-14,18,31H,15H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyQXMVVBZWNPDGSV-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.05
Rot. Bonds8

About [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate

[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate (PubChem CID 59041614) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
PubChem CID59041614
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)C(C)c3ccccc3)c2)c(C)c1
InChIInChI=1S/C27H28N2O6/c1-16-12-21(28-25(32)15-34-19(4)30)13-17(2)26(16)35-22-10-11-24(31)23(14-22)29-27(33)18(3)20-8-6-5-7-9-20/h5-14,18,31H,15H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyQXMVVBZWNPDGSV-UHFFFAOYSA-N
XLogP5.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781
N-[5-(4-acetamido-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2-propylpentanamide
CID 59041729
N-[5-[4-(ethylamino)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-2-methoxyacetamide
CID 91042264
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708
N-(4-hydroxy-2,5-dimethylphenyl)-2-phenylpropanamide
CID 106834835
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 22344938
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,1-diphenylurea
CID 142200728
[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate
CID 174471569
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834262

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate (CID 59041614) is [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)C(C)c3ccccc3)c2)c(C)c1.
What is the InChIKey of [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate?
The InChIKey is QXMVVBZWNPDGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16-12-21(28-25(32)15-34-19(4)30)13-17(2)26(16)35-22-10-11-24(31)23(14-22)29-27(33)18(3)20-8-6-5-7-9-20/h5-14,18,31H,15H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate?
[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate has a molecular weight of 476.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate is sourced from PubChem (CID 59041614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).