potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate

C22H21FKN3O4 — CID 155963517

IUPACpotassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
SMILESCC(C)=CCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)[O-].[K+]
InChIInChI=1S/C22H22FN3O4.K/c1-12(2)4-7-17(21(27)28)26-22(29)25-16-8-6-14(11-15(16)23)20-24-18-10-13(3)5-9-19(18)30-20;/h4-6,8-11,17H,7H2,1-3H3,(H,27,28)(H2,25,26,29);/q;+1/p-1
InChIKeyKLLWMLGFIIVIEV-UHFFFAOYSA-M
MW449.52 g/mol
LogP0.54
Rot. Bonds6

About potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate

potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate (PubChem CID 155963517) has the molecular formula C22H21FKN3O4 and a molecular weight of 449.52 g/mol. Its IUPAC name is potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate.

Molecular Properties

Compound Namepotassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
PubChem CID155963517
Molecular FormulaC22H21FKN3O4
Molecular Weight449.52 g/mol
Exact Mass449.12
IUPAC Namepotassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
SMILESCC(C)=CCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)[O-].[K+]
InChIInChI=1S/C22H22FN3O4.K/c1-12(2)4-7-17(21(27)28)26-22(29)25-16-8-6-14(11-15(16)23)20-24-18-10-13(3)5-9-19(18)30-20;/h4-6,8-11,17H,7H2,1-3H3,(H,27,28)(H2,25,26,29);/q;+1/p-1
InChIKeyKLLWMLGFIIVIEV-UHFFFAOYSA-M
XLogP0.54
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963497
potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963499
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
CID 155963528
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 155963512
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 155963478
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1359894
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
4-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
N-[4-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 2231689

Frequently Asked Questions

What is the IUPAC name of potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate?
The IUPAC name of potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate (CID 155963517) is potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate.
What is the SMILES notation for potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate?
The canonical SMILES for potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate is CC(C)=CCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate?
The InChIKey is KLLWMLGFIIVIEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22FN3O4.K/c1-12(2)4-7-17(21(27)28)26-22(29)25-16-8-6-14(11-15(16)23)20-24-18-10-13(3)5-9-19(18)30-20;/h4-6,8-11,17H,7H2,1-3H3,(H,27,28)(H2,25,26,29);/q;+1/p-1.
What are the key properties of potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate?
potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate has a molecular weight of 449.52 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate is sourced from PubChem (CID 155963517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).