(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid

C14H12N2O4 — CID 75513414

IUPAC(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)Cc2ccon2)cc1
InChIInChI=1S/C14H12N2O4/c17-13(9-12-7-8-20-16-12)15-11-4-1-10(2-5-11)3-6-14(18)19/h1-8H,9H2,(H,15,17)(H,18,19)/b6-3+
InChIKeyIYKHNDVTNYSAKA-ZZXKWVIFSA-N
MW272.26 g/mol
LogP1.95
Rot. Bonds5

About (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 75513414) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid
PubChem CID75513414
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)Cc2ccon2)cc1
InChIInChI=1S/C14H12N2O4/c17-13(9-12-7-8-20-16-12)15-11-4-1-10(2-5-11)3-6-14(18)19/h1-8H,9H2,(H,15,17)(H,18,19)/b6-3+
InChIKeyIYKHNDVTNYSAKA-ZZXKWVIFSA-N
XLogP1.95
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

N-(4-bromophenyl)-2-(1,2-oxazol-3-yl)acetamide
CID 110859681
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CID 155177048
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
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(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
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3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
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(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
CID 115342388
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
CID 18690278
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
CID 115342286
(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 21105274

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid (CID 75513414) is (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)Cc2ccon2)cc1.
What is the InChIKey of (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is IYKHNDVTNYSAKA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(9-12-7-8-20-16-12)15-11-4-1-10(2-5-11)3-6-14(18)19/h1-8H,9H2,(H,15,17)(H,18,19)/b6-3+.
What are the key properties of (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 75513414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).