3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H11FN2O4 — CID 76913960

IUPAC3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)c2ccc(C=CC(=O)O)c(F)c2)no1
InChIInChI=1S/C14H11FN2O4/c1-8-6-12(17-21-8)16-14(20)10-3-2-9(11(15)7-10)4-5-13(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)
InChIKeyVHDAKKDCXDMCCZ-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.47
Rot. Bonds4

About 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76913960) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76913960
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)c2ccc(C=CC(=O)O)c(F)c2)no1
InChIInChI=1S/C14H11FN2O4/c1-8-6-12(17-21-8)16-14(20)10-3-2-9(11(15)7-10)4-5-13(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)
InChIKeyVHDAKKDCXDMCCZ-UHFFFAOYSA-N
XLogP2.47
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.47
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-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81294234
3-chloro-4-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 110764772
3-[5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909035
3-[2-fluoro-4-[[3-(methylamino)-3-oxopropyl]carbamoyl]phenyl]prop-2-enoic acid
CID 76927128
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
1-N-(3-chloro-4-fluorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050037
3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76928424
4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 62165645
2-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 110765610
N-(5-methyl-1,2-oxazol-3-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71689923
3-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 821621
3-N-tert-butyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109056093

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76913960) is 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid is Cc1cc(NC(=O)c2ccc(C=CC(=O)O)c(F)c2)no1.
What is the InChIKey of 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is VHDAKKDCXDMCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c1-8-6-12(17-21-8)16-14(20)10-3-2-9(11(15)7-10)4-5-13(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 290.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).