3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one

C46H58N4O2 — CID 139790087

IUPAC3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C(=CC=CC2(c3ccc(N(CC)CC)cc3)OC(=O)c3cc(N(CC)CC)ccc32)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C46H58N4O2/c1-9-47(10-2)38-25-19-35(20-26-38)42(36-21-27-39(28-22-36)48(11-3)12-4)18-17-33-46(37-23-29-40(30-24-37)49(13-5)14-6)44-32-31-41(50(15-7)16-8)34-43(44)45(51)52-46/h17-34H,9-16H2,1-8H3
InChIKeyCUKGOWACFSCMCN-UHFFFAOYSA-N
MW699.00 g/mol
LogP10.17
Rot. Bonds17

About 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one

3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 139790087) has the molecular formula C46H58N4O2 and a molecular weight of 699.00 g/mol. Its IUPAC name is 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
PubChem CID139790087
Molecular FormulaC46H58N4O2
Molecular Weight699.00 g/mol
Exact Mass698.46
IUPAC Name3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C(=CC=CC2(c3ccc(N(CC)CC)cc3)OC(=O)c3cc(N(CC)CC)ccc32)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C46H58N4O2/c1-9-47(10-2)38-25-19-35(20-26-38)42(36-21-27-39(28-22-36)48(11-3)12-4)18-17-33-46(37-23-29-40(30-24-37)49(13-5)14-6)44-32-31-41(50(15-7)16-8)34-43(44)45(51)52-46/h17-34H,9-16H2,1-8H3
InChIKeyCUKGOWACFSCMCN-UHFFFAOYSA-N
XLogP10.17
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 139790077
3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one
CID 70105710
3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one
CID 69026159
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline
CID 54225572
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
3-[4-(diethylamino)phenyl]-3-[(Z)-2-(1-ethyl-2-methylindol-3-yl)-2-(1-ethyl-2-phenylindol-3-yl)ethenyl]-2-benzofuran-1-one
CID 67847524
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
CID 88906596
4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
CID 144772716
4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one
CID 88521463
1-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]furo[3,4-c]pyridin-3-one
CID 139642820
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one (CID 139790087) is 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one is CCN(CC)c1ccc(C(=CC=CC2(c3ccc(N(CC)CC)cc3)OC(=O)c3cc(N(CC)CC)ccc32)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is CUKGOWACFSCMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O2/c1-9-47(10-2)38-25-19-35(20-26-38)42(36-21-27-39(28-22-36)48(11-3)12-4)18-17-33-46(37-23-29-40(30-24-37)49(13-5)14-6)44-32-31-41(50(15-7)16-8)34-43(44)45(51)52-46/h17-34H,9-16H2,1-8H3.
What are the key properties of 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 699.00 g/mol, XLogP of 10.17, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis[4-(diethylamino)phenyl]buta-1,3-dienyl]-6-(diethylamino)-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 139790087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).