4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate

C19H16N2O5 — CID 10315989

IUPAC4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(/C=C/C(=O)c2c([O-])on[n+]2-c2ccccc2)c(OC)c1
InChIInChI=1S/C19H16N2O5/c1-24-15-10-8-13(17(12-15)25-2)9-11-16(22)18-19(23)26-20-21(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b11-9+
InChIKeyKACDWMTZJLGCHL-PKNBQFBNSA-N
MW352.35 g/mol
LogP1.94
Rot. Bonds6

About 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate

4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 10315989) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID10315989
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(/C=C/C(=O)c2c([O-])on[n+]2-c2ccccc2)c(OC)c1
InChIInChI=1S/C19H16N2O5/c1-24-15-10-8-13(17(12-15)25-2)9-11-16(22)18-19(23)26-20-21(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b11-9+
InChIKeyKACDWMTZJLGCHL-PKNBQFBNSA-N
XLogP1.94
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
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'}

Analyze 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
1-(1-benzofuran-2-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4556919
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenol
CID 56681826
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
sodium (2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoate
CID 23662890
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate (CID 10315989) is 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate is COc1ccc(/C=C/C(=O)c2c([O-])on[n+]2-c2ccccc2)c(OC)c1.
What is the InChIKey of 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is KACDWMTZJLGCHL-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-24-15-10-8-13(17(12-15)25-2)9-11-16(22)18-19(23)26-20-21(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b11-9+.
What are the key properties of 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 352.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 10315989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).