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

C18H17NO4 — CID 18823364

IUPAC(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C18H17NO4/c1-12-7-8-13(2)16(11-12)22-17(20)9-10-19-14-5-3-4-6-15(14)23-18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyMTWFJZGBQRIBQL-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.21
Rot. Bonds4

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

(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 18823364) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID18823364
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C18H17NO4/c1-12-7-8-13(2)16(11-12)22-17(20)9-10-19-14-5-3-4-6-15(14)23-18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyMTWFJZGBQRIBQL-UHFFFAOYSA-N
XLogP3.21
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.21
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

(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 32998121
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 30707470
(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
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8646040
[(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
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
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27990157
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 17313268
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 16561146

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 18823364) is (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is MTWFJZGBQRIBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-7-8-13(2)16(11-12)22-17(20)9-10-19-14-5-3-4-6-15(14)23-18(19)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 311.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 18823364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).