(E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H19ClN2O6 — CID 54612661

IUPAC(E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(C)n([O-])c3ccc(Cl)cc3[n+]2=O)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O6/c1-12-20(24(27)16-11-14(22)6-7-15(16)23(12)26)17(25)8-5-13-9-18(28-2)21(30-4)19(10-13)29-3/h5-11H,1-4H3/b8-5+
InChIKeyUHGXZCLNRISHHZ-VMPITWQZSA-N
MW430.84 g/mol
LogP3.79
Rot. Bonds6

About (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 54612661) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID54612661
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name(E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(C)n([O-])c3ccc(Cl)cc3[n+]2=O)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O6/c1-12-20(24(27)16-11-14(22)6-7-15(16)23(12)26)17(25)8-5-13-9-18(28-2)21(30-4)19(10-13)29-3/h5-11H,1-4H3/b8-5+
InChIKeyUHGXZCLNRISHHZ-VMPITWQZSA-N
XLogP3.79
TPSA95.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
CID 74223184
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
CID 3012505
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 98207555
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 71591478
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 54612661) is (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2c(C)n([O-])c3ccc(Cl)cc3[n+]2=O)cc(OC)c1OC.
What is the InChIKey of (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UHGXZCLNRISHHZ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-12-20(24(27)16-11-14(22)6-7-15(16)23(12)26)17(25)8-5-13-9-18(28-2)21(30-4)19(10-13)29-3/h5-11H,1-4H3/b8-5+.
What are the key properties of (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 430.84 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-chloro-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54612661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).