[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate

C20H21NO5 — CID 2975179

IUPAC[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H21NO5/c1-12(2)15-5-7-17(8-6-15)21-20(24)16-9-18(25-13(3)22)11-19(10-16)26-14(4)23/h5-12H,1-4H3,(H,21,24)
InChIKeyIMRKDIFCCAYSHE-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.91
Rot. Bonds5

About [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate

[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate (PubChem CID 2975179) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate
PubChem CID2975179
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H21NO5/c1-12(2)15-5-7-17(8-6-15)21-20(24)16-9-18(25-13(3)22)11-19(10-16)26-14(4)23/h5-12H,1-4H3,(H,21,24)
InChIKeyIMRKDIFCCAYSHE-UHFFFAOYSA-N
XLogP3.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 122548272
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927645
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
3,5-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4785745
N-[4-(1-aminoethyl)phenyl]-3,5-dimethoxybenzamide
CID 43822825
4-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)benzamide
CID 16651154
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
(4-benzamidophenyl) acetate
CID 34734144
3,5-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 24636290
N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 110466850
3-iodo-N-(4-propan-2-ylphenyl)benzamide
CID 1154174

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate (CID 2975179) is [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate?
The InChIKey is IMRKDIFCCAYSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12(2)15-5-7-17(8-6-15)21-20(24)16-9-18(25-13(3)22)11-19(10-16)26-14(4)23/h5-12H,1-4H3,(H,21,24).
What are the key properties of [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate?
[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate has a molecular weight of 355.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 2975179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).