1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone

C48H38N2O6 — CID 23405966

IUPAC1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone
SMILESC=CCOc1cc(OCC=C)cc(C(=O)c2ccc(Oc3ccc(-c4nc5cc(C(C)=O)ccc5nc4-c4ccc(Oc5ccc(C)cc5)cc4)cc3)cc2)c1
InChIInChI=1S/C48H38N2O6/c1-5-25-53-42-27-37(28-43(30-42)54-26-6-2)48(52)35-13-22-41(23-14-35)56-40-20-11-34(12-21-40)47-46(49-44-24-15-36(32(4)51)29-45(44)50-47)33-9-18-39(19-10-33)55-38-16-7-31(3)8-17-38/h5-24,27-30H,1-2,25-26H2,3-4H3
InChIKeySXMFXPKDYYXCHB-UHFFFAOYSA-N
MW738.84 g/mol
LogP11.42
Rot. Bonds15

About 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone

1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone (PubChem CID 23405966) has the molecular formula C48H38N2O6 and a molecular weight of 738.84 g/mol. Its IUPAC name is 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone
PubChem CID23405966
Molecular FormulaC48H38N2O6
Molecular Weight738.84 g/mol
Exact Mass738.27
IUPAC Name1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone
SMILESC=CCOc1cc(OCC=C)cc(C(=O)c2ccc(Oc3ccc(-c4nc5cc(C(C)=O)ccc5nc4-c4ccc(Oc5ccc(C)cc5)cc4)cc3)cc2)c1
InChIInChI=1S/C48H38N2O6/c1-5-25-53-42-27-37(28-43(30-42)54-26-6-2)48(52)35-13-22-41(23-14-35)56-40-20-11-34(12-21-40)47-46(49-44-24-15-36(32(4)51)29-45(44)50-47)33-9-18-39(19-10-33)55-38-16-7-31(3)8-17-38/h5-24,27-30H,1-2,25-26H2,3-4H3
InChIKeySXMFXPKDYYXCHB-UHFFFAOYSA-N
XLogP11.42
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(4-methoxyphenyl)quinoxaline-6-carboxylic acid
CID 980312
2,3-Bis(3-methoxyphenyl)quinoxaline-6-carboxylic acid
CID 13158647
N-[2-[(4-ethylphenoxy)methyl]phenyl]-2,3-diphenylquinoxaline-6-carboxamide
CID 44407624
N-(2,3-diphenylquinoxaline-6-carbonyl)-N-(3-methoxydibenzofuran-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
CID 44407689
2,3-Bis(4-ethoxyphenyl)quinoxaline-6-carboxylic acid
CID 4369937
2,3-Bis(4-phenoxyphenyl)-6-quinoxalinecarboxylic acid
CID 5333823
3-(2,4-Dimethoxyphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 86718128
3-(4-Ethoxyphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115925
4-Oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-7-YL 2-phenazinecarboxylate
CID 3572937
6-Benzoyl-2,3-bis(4-methoxyphenyl)quinoxaline
CID 3475562
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717024
N-(2-ethoxyquinolin-8-yl)-3,4,5-trimethoxybenzamide
CID 49669731

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone?
The IUPAC name of 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone (CID 23405966) is 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone?
The canonical SMILES for 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone is C=CCOc1cc(OCC=C)cc(C(=O)c2ccc(Oc3ccc(-c4nc5cc(C(C)=O)ccc5nc4-c4ccc(Oc5ccc(C)cc5)cc4)cc3)cc2)c1.
What is the InChIKey of 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone?
The InChIKey is SXMFXPKDYYXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O6/c1-5-25-53-42-27-37(28-43(30-42)54-26-6-2)48(52)35-13-22-41(23-14-35)56-40-20-11-34(12-21-40)47-46(49-44-24-15-36(32(4)51)29-45(44)50-47)33-9-18-39(19-10-33)55-38-16-7-31(3)8-17-38/h5-24,27-30H,1-2,25-26H2,3-4H3.
What are the key properties of 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone?
1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone has a molecular weight of 738.84 g/mol, XLogP of 11.42, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[3,5-bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone is sourced from PubChem (CID 23405966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).