[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate

C21H21NO6 — CID 4266462

IUPAC[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
SMILESCCC(=O)NCC(=O)OCC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO6/c1-3-19(24)22-12-20(25)27-13-18(23)15-8-10-17(11-9-15)28-21(26)16-6-4-14(2)5-7-16/h4-11H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyVRSXIDNAFMPPAE-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.47
Rot. Bonds8

About [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate

[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate (PubChem CID 4266462) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
PubChem CID4266462
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
SMILESCCC(=O)NCC(=O)OCC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO6/c1-3-19(24)22-12-20(25)27-13-18(23)15-8-10-17(11-9-15)28-21(26)16-6-4-14(2)5-7-16/h4-11H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyVRSXIDNAFMPPAE-UHFFFAOYSA-N
XLogP2.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 5167710
[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4015800
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
CID 126188973
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate (CID 4266462) is [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate is CCC(=O)NCC(=O)OCC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The InChIKey is VRSXIDNAFMPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-19(24)22-12-20(25)27-13-18(23)15-8-10-17(11-9-15)28-21(26)16-6-4-14(2)5-7-16/h4-11H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4266462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).