3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid

C18H18N3O6+ — CID 58321711

IUPAC3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid
SMILESN#CC(=C\C=C1/OC=CN1CCOC=O)/C=C/c1occ[n+]1CCC(=O)O
InChIInChI=1S/C18H17N3O6/c19-13-15(1-3-16-20(8-11-26-16)6-5-18(23)24)2-4-17-21(9-12-27-17)7-10-25-14-22/h1-4,8-9,11-12,14H,5-7,10H2/p+1
InChIKeyBAGZIRRLGHCCPA-UHFFFAOYSA-O
MW372.36 g/mol
LogP1.32
Rot. Bonds10

About 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid

3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid (PubChem CID 58321711) has the molecular formula C18H18N3O6+ and a molecular weight of 372.36 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid
PubChem CID58321711
Molecular FormulaC18H18N3O6+
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Name3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid
SMILESN#CC(=C\C=C1/OC=CN1CCOC=O)/C=C/c1occ[n+]1CCC(=O)O
InChIInChI=1S/C18H17N3O6/c19-13-15(1-3-16-20(8-11-26-16)6-5-18(23)24)2-4-17-21(9-12-27-17)7-10-25-14-22/h1-4,8-9,11-12,14H,5-7,10H2/p+1
InChIKeyBAGZIRRLGHCCPA-UHFFFAOYSA-O
XLogP1.32
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid (CID 58321711) is 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid is N#CC(=C\C=C1/OC=CN1CCOC=O)/C=C/c1occ[n+]1CCC(=O)O.
What is the InChIKey of 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid?
The InChIKey is BAGZIRRLGHCCPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O6/c19-13-15(1-3-16-20(8-11-26-16)6-5-18(23)24)2-4-17-21(9-12-27-17)7-10-25-14-22/h1-4,8-9,11-12,14H,5-7,10H2/p+1.
What are the key properties of 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid?
3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid has a molecular weight of 372.36 g/mol, XLogP of 1.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazol-2-ylidene]penta-1,3-dienyl]-1,3-oxazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 58321711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).