(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C19H19NO4 — CID 32998121

IUPAC(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1cc(C)c(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C19H19NO4/c1-12-10-13(2)14(3)17(11-12)23-18(21)8-9-20-15-6-4-5-7-16(15)24-19(20)22/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYEQBDUWWPKTYFU-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.52
Rot. Bonds4

About (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 32998121) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID32998121
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1cc(C)c(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C19H19NO4/c1-12-10-13(2)14(3)17(11-12)23-18(21)8-9-20-15-6-4-5-7-16(15)24-19(20)22/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYEQBDUWWPKTYFU-UHFFFAOYSA-N
XLogP3.52
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823370
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 30707470
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27990157
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727451
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27845460
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8646040
N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9228097
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819821
N-(2,3-dimethylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3163772
(2-amino-2-oxo-1-phenylethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 42932220

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 32998121) is (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1cc(C)c(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is YEQBDUWWPKTYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-10-13(2)14(3)17(11-12)23-18(21)8-9-20-15-6-4-5-7-16(15)24-19(20)22/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 325.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 32998121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).