potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate

C23H17KN2O5 — CID 135474695

IUPACpotassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1nc(-c2ccccc2)oc1O)C(=O)c1cc2ccccc2[n-]1.[K+]
InChIInChI=1S/C23H18N2O5.K/c1-2-29-22(27)16(20(26)18-12-15-10-6-7-11-17(15)24-18)13-19-23(28)30-21(25-19)14-8-4-3-5-9-14;/h3-13H,2H2,1H3,(H2,24,26,27,28);/q;+1/p-1
InChIKeyZQKVPVDAYKJTOM-UHFFFAOYSA-M
MW440.50 g/mol
LogP0.99
Rot. Bonds6

About potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate

potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate (PubChem CID 135474695) has the molecular formula C23H17KN2O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate.

Molecular Properties

Compound Namepotassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate
PubChem CID135474695
Molecular FormulaC23H17KN2O5
Molecular Weight440.50 g/mol
Exact Mass440.08
IUPAC Namepotassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1nc(-c2ccccc2)oc1O)C(=O)c1cc2ccccc2[n-]1.[K+]
InChIInChI=1S/C23H18N2O5.K/c1-2-29-22(27)16(20(26)18-12-15-10-6-7-11-17(15)24-18)13-19-23(28)30-21(25-19)14-8-4-3-5-9-14;/h3-13H,2H2,1H3,(H2,24,26,27,28);/q;+1/p-1
InChIKeyZQKVPVDAYKJTOM-UHFFFAOYSA-M
XLogP0.99
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylidene]furo[3,2-b]pyrrole-5-carboxylate
CID 135767061
4-[(4-methylphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 571303
4-[(E)-(4,6-dimethylpyrimidin-2-yl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 135420862
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 3-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoate
CID 4654429
ethyl 2-[4-(4-ethoxycarbonyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 54770782
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
4-[(3-methylphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 571302
ethyl 5-(4-aminophenyl)-2-phenyl-1,3-oxazole-4-carboxylate
CID 70167506
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid
CID 90834060
ethyl (E)-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzofuran-2-yl]prop-2-enoate
CID 19694380

Frequently Asked Questions

What is the IUPAC name of potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate?
The IUPAC name of potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate (CID 135474695) is potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate.
What is the SMILES notation for potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate?
The canonical SMILES for potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate is CCOC(=O)/C(=C\c1nc(-c2ccccc2)oc1O)C(=O)c1cc2ccccc2[n-]1.[K+].
What is the InChIKey of potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate?
The InChIKey is ZQKVPVDAYKJTOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N2O5.K/c1-2-29-22(27)16(20(26)18-12-15-10-6-7-11-17(15)24-18)13-19-23(28)30-21(25-19)14-8-4-3-5-9-14;/h3-13H,2H2,1H3,(H2,24,26,27,28);/q;+1/p-1.
What are the key properties of potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate?
potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate has a molecular weight of 440.50 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium ethyl (Z)-3-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)-2-(indol-1-ide-2-carbonyl)prop-2-enoate is sourced from PubChem (CID 135474695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).