(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C18H16N2O5 — CID 27845460

IUPAC(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(=O)Nc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C18H16N2O5/c1-12(21)19-13-6-8-14(9-7-13)24-17(22)10-11-20-15-4-2-3-5-16(15)25-18(20)23/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyOJCSBXIYEZTGIC-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.55
Rot. Bonds5

About (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27845460) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID27845460
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(=O)Nc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C18H16N2O5/c1-12(21)19-13-6-8-14(9-7-13)24-17(22)10-11-20-15-4-2-3-5-16(15)25-18(20)23/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyOJCSBXIYEZTGIC-UHFFFAOYSA-N
XLogP2.55
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.55
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

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenoxyphenyl)butanamide
CID 7741918
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 17313268
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823370
(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 32998121

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 27845460) is (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(=O)Nc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is OJCSBXIYEZTGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12(21)19-13-6-8-14(9-7-13)24-17(22)10-11-20-15-4-2-3-5-16(15)25-18(20)23/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 340.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27845460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).