(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid

C13H11NO3 — CID 170872194

IUPAC(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid
SMILESCc1onc(-c2ccccc2)c1/C=C/C(=O)O
InChIInChI=1S/C13H11NO3/c1-9-11(7-8-12(15)16)13(14-17-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/b8-7+
InChIKeyUJNKDWCGGAEASV-BQYQJAHWSA-N
MW229.24 g/mol
LogP2.75
Rot. Bonds3

About (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid

(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid (PubChem CID 170872194) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid
PubChem CID170872194
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid
SMILESCc1onc(-c2ccccc2)c1/C=C/C(=O)O
InChIInChI=1S/C13H11NO3/c1-9-11(7-8-12(15)16)13(14-17-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/b8-7+
InChIKeyUJNKDWCGGAEASV-BQYQJAHWSA-N
XLogP2.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
CID 22058240
(E)-1-(1,4-benzodioxin-6-yl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-en-1-one
CID 102099194
5-[(Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1H-pyrazole-3-carboxylic acid
CID 66643535
1,3-bis(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
CID 2764630
5-methyl-3-phenyl-4-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2-oxazole
CID 66643640
ethyl 2-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 66643683
5-methyl-3-phenyl-N,N-bis(prop-2-enyl)-1,2-oxazole-4-carboxamide
CID 807635
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide
CID 171353123
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917
2-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-N-propyl-1,3-thiazole-5-carboxamide
CID 67521168
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid (CID 170872194) is (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid is Cc1onc(-c2ccccc2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid?
The InChIKey is UJNKDWCGGAEASV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11NO3/c1-9-11(7-8-12(15)16)13(14-17-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid?
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid has a molecular weight of 229.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 170872194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).