6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one

C64H76N4O4 — CID 172813647

IUPAC6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one
SMILESCCCCCCCCOc1cccc(-c2nc3cccc(-c4ccc5c(c4)C(=O)OC5(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C64H76N4O4/c1-7-13-15-17-19-21-42-70-54-28-23-26-48(44-54)60-61(49-27-24-29-55(45-49)71-43-22-20-18-16-14-8-2)66-62-56(30-25-31-59(62)65-60)47-32-41-58-57(46-47)63(69)72-64(58,50-33-37-52(38-34-50)67(9-3)10-4)51-35-39-53(40-36-51)68(11-5)12-6/h23-41,44-46H,7-22,42-43H2,1-6H3
InChIKeySNFHOGMSSIIOBI-UHFFFAOYSA-N
MW965.34 g/mol
LogP16.26
Rot. Bonds27

About 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one

6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 172813647) has the molecular formula C64H76N4O4 and a molecular weight of 965.34 g/mol. Its IUPAC name is 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one
PubChem CID172813647
Molecular FormulaC64H76N4O4
Molecular Weight965.34 g/mol
Exact Mass964.59
IUPAC Name6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one
SMILESCCCCCCCCOc1cccc(-c2nc3cccc(-c4ccc5c(c4)C(=O)OC5(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C64H76N4O4/c1-7-13-15-17-19-21-42-70-54-28-23-26-48(44-54)60-61(49-27-24-29-55(45-49)71-43-22-20-18-16-14-8-2)66-62-56(30-25-31-59(62)65-60)47-32-41-58-57(46-47)63(69)72-64(58,50-33-37-52(38-34-50)67(9-3)10-4)51-35-39-53(40-36-51)68(11-5)12-6/h23-41,44-46H,7-22,42-43H2,1-6H3
InChIKeySNFHOGMSSIIOBI-UHFFFAOYSA-N
XLogP16.26
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.34
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
CID 122383256
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
1-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]furo[3,4-c]pyridin-3-one
CID 139642820
4-(3-octadecoxyphenyl)phenol
CID 91091323
4-(3-ethoxyphenyl)-N,N-diethylaniline
CID 11231008
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one;6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 162227217
9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
CID 101242540
3-[4-(diethylamino)phenyl]-3-(2-propyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 174979583
5,5-bis[4-(diethylamino)phenyl]-4-methylfuro[3,4-b]pyridin-7-one
CID 139669536
7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one
CID 139642782
4-[2,6-bis(2,4-dipropoxyphenyl)-4-pyridinyl]-N,N-diethylaniline
CID 139830449

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one (CID 172813647) is 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one is CCCCCCCCOc1cccc(-c2nc3cccc(-c4ccc5c(c4)C(=O)OC5(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is SNFHOGMSSIIOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N4O4/c1-7-13-15-17-19-21-42-70-54-28-23-26-48(44-54)60-61(49-27-24-29-55(45-49)71-43-22-20-18-16-14-8-2)66-62-56(30-25-31-59(62)65-60)47-32-41-58-57(46-47)63(69)72-64(58,50-33-37-52(38-34-50)67(9-3)10-4)51-35-39-53(40-36-51)68(11-5)12-6/h23-41,44-46H,7-22,42-43H2,1-6H3.
What are the key properties of 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one?
6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 965.34 g/mol, XLogP of 16.26, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]-3,3-bis[4-(diethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 172813647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).