[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate

C27H28N2O5 — CID 108927645

IUPAC[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)C(C)Oc3ccc(C(C)C)cc3)cc2)c1
InChIInChI=1S/C27H28N2O5/c1-17(2)20-8-14-24(15-9-20)33-18(3)26(31)28-22-10-12-23(13-11-22)29-27(32)21-6-5-7-25(16-21)34-19(4)30/h5-18H,1-4H3,(H,28,31)(H,29,32)
InChIKeyMHZHDMZLJSPCGT-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.39
Rot. Bonds8

About [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108927645) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108927645
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)C(C)Oc3ccc(C(C)C)cc3)cc2)c1
InChIInChI=1S/C27H28N2O5/c1-17(2)20-8-14-24(15-9-20)33-18(3)26(31)28-22-10-12-23(13-11-22)29-27(32)21-6-5-7-25(16-21)34-19(4)30/h5-18H,1-4H3,(H,28,31)(H,29,32)
InChIKeyMHZHDMZLJSPCGT-UHFFFAOYSA-N
XLogP5.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3-[2-(4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 54781105
[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 2975179
(2S)-N-(4-acetylphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 9238804
N-(4-acetylphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953600
3-methyl-N-[4-[2-(4-methylphenoxy)propanoylamino]phenyl]benzamide
CID 17252287
N-tert-butyl-3-[2-(4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 43887303
(2R)-2-(3-bromophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1177364
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
2-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 2951611
N-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 9252923
3-[2-(4-propan-2-ylphenoxy)propanoylamino]-N-propylbenzamide
CID 17222714
(2S)-2-(3-methylphenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 40771480

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate (CID 108927645) is [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)C(C)Oc3ccc(C(C)C)cc3)cc2)c1.
What is the InChIKey of [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is MHZHDMZLJSPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17(2)20-8-14-24(15-9-20)33-18(3)26(31)28-22-10-12-23(13-11-22)29-27(32)21-6-5-7-25(16-21)34-19(4)30/h5-18H,1-4H3,(H,28,31)(H,29,32).
What are the key properties of [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 460.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).