4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C19H15N2O6+ — CID 11405907

IUPAC4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H14N2O6/c1-24-14-6-4-13(5-7-14)21-18(19(23)27-20-21)15(22)8-2-12-3-9-16-17(10-12)26-11-25-16/h2-10H,11H2,1H3/p+1/b8-2+
InChIKeyYJRQZGDCPWQHIV-KRXBUXKQSA-O
MW367.34 g/mol
LogP1.88
Rot. Bonds5

About 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 11405907) has the molecular formula C19H15N2O6+ and a molecular weight of 367.34 g/mol. Its IUPAC name is 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID11405907
Molecular FormulaC19H15N2O6+
Molecular Weight367.34 g/mol
Exact Mass367.09
IUPAC Name4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H14N2O6/c1-24-14-6-4-13(5-7-14)21-18(19(23)27-20-21)15(22)8-2-12-3-9-16-17(10-12)26-11-25-16/h2-10H,11H2,1H3/p+1/b8-2+
InChIKeyYJRQZGDCPWQHIV-KRXBUXKQSA-O
XLogP1.88
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 11405907) is 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is YJRQZGDCPWQHIV-KRXBUXKQSA-O. The full InChI is InChI=1S/C19H14N2O6/c1-24-14-6-4-13(5-7-14)21-18(19(23)27-20-21)15(22)8-2-12-3-9-16-17(10-12)26-11-25-16/h2-10H,11H2,1H3/p+1/b8-2+.
What are the key properties of 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 367.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 11405907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).