(3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone

C22H22N2O5 — CID 141466080

IUPAC(3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESC=CCCOc1nc2ccccc2nc1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-5-6-11-29-22-19(23-15-9-7-8-10-16(15)24-22)20(25)14-12-17(26-2)21(28-4)18(13-14)27-3/h5,7-10,12-13H,1,6,11H2,2-4H3
InChIKeyCQKVZQAKDJHIMX-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.84
Rot. Bonds9

About (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone

(3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 141466080) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID141466080
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESC=CCCOc1nc2ccccc2nc1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-5-6-11-29-22-19(23-15-9-7-8-10-16(15)24-22)20(25)14-12-17(26-2)21(28-4)18(13-14)27-3/h5,7-10,12-13H,1,6,11H2,2-4H3
InChIKeyCQKVZQAKDJHIMX-UHFFFAOYSA-N
XLogP3.84
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 141466080) is (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone is C=CCCOc1nc2ccccc2nc1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CQKVZQAKDJHIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-5-6-11-29-22-19(23-15-9-7-8-10-16(15)24-22)20(25)14-12-17(26-2)21(28-4)18(13-14)27-3/h5,7-10,12-13H,1,6,11H2,2-4H3.
What are the key properties of (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
(3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 394.43 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-3-enoxyquinoxalin-2-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 141466080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).