(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid

C14H12N2O4 — CID 60749768

IUPAC(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)on1
InChIInChI=1S/C14H12N2O4/c1-9-8-12(20-16-9)14(19)15-11-5-2-10(3-6-11)4-7-13(17)18/h2-8H,1H3,(H,15,19)(H,17,18)/b7-4+
InChIKeyJEUVXMXEZXCMDS-QPJJXVBHSA-N
MW272.26 g/mol
LogP2.33
Rot. Bonds4

About (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 60749768) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID60749768
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)on1
InChIInChI=1S/C14H12N2O4/c1-9-8-12(20-16-9)14(19)15-11-5-2-10(3-6-11)4-7-13(17)18/h2-8H,1H3,(H,15,19)(H,17,18)/b7-4+
InChIKeyJEUVXMXEZXCMDS-QPJJXVBHSA-N
XLogP2.33
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 86782516
N-(4-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911460
3-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907137
N-(4-carbamoylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 21432228
3-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-5-carboxamide
CID 16880199
N-[4-(aminomethyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 104954922
3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 75513517
2-methyl-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120540971
3-methyl-N-[4-(2-phenoxyethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 43911371
3-methyl-N-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 106910483
N-(3-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911458
N-(4-butoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911364

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid (CID 60749768) is (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)on1.
What is the InChIKey of (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JEUVXMXEZXCMDS-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-8-12(20-16-9)14(19)15-11-5-2-10(3-6-11)4-7-13(17)18/h2-8H,1H3,(H,15,19)(H,17,18)/b7-4+.
What are the key properties of (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 60749768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).