3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one

C68H88N4O4 — CID 157114567

IUPAC3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3ccccc32)c(C)c1.CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3C)OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C38H52N2O2.C30H36N2O2/c1-7-11-23-39(24-12-8-2)31-19-21-34(29(5)27-31)38(36-18-16-15-17-33(36)37(41)42-38)35-22-20-32(28-30(35)6)40(25-13-9-3)26-14-10-4;1-7-31(8-2)23-15-17-26(21(5)19-23)30(28-14-12-11-13-25(28)29(33)34-30)27-18-16-24(20-22(27)6)32(9-3)10-4/h15-22,27-28H,7-14,23-26H2,1-6H3;11-20H,7-10H2,1-6H3
InChIKeyAHFYMFAATAXUBH-UHFFFAOYSA-N
MW1025.48 g/mol
LogP16.04
Rot. Bonds24

About 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one

3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one (PubChem CID 157114567) has the molecular formula C68H88N4O4 and a molecular weight of 1025.48 g/mol. Its IUPAC name is 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
PubChem CID157114567
Molecular FormulaC68H88N4O4
Molecular Weight1025.48 g/mol
Exact Mass1024.68
IUPAC Name3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3ccccc32)c(C)c1.CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3C)OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C38H52N2O2.C30H36N2O2/c1-7-11-23-39(24-12-8-2)31-19-21-34(29(5)27-31)38(36-18-16-15-17-33(36)37(41)42-38)35-22-20-32(28-30(35)6)40(25-13-9-3)26-14-10-4;1-7-31(8-2)23-15-17-26(21(5)19-23)30(28-14-12-11-13-25(28)29(33)34-30)27-18-16-24(20-22(27)6)32(9-3)10-4/h15-22,27-28H,7-14,23-26H2,1-6H3;11-20H,7-10H2,1-6H3
InChIKeyAHFYMFAATAXUBH-UHFFFAOYSA-N
XLogP16.04
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.48
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 139790074
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one
CID 139611997
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
CID 56635990
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one (CID 157114567) is 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one is CCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3ccccc32)c(C)c1.CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3C)OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The InChIKey is AHFYMFAATAXUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O2.C30H36N2O2/c1-7-11-23-39(24-12-8-2)31-19-21-34(29(5)27-31)38(36-18-16-15-17-33(36)37(41)42-38)35-22-20-32(28-30(35)6)40(25-13-9-3)26-14-10-4;1-7-31(8-2)23-15-17-26(21(5)19-23)30(28-14-12-11-13-25(28)29(33)34-30)27-18-16-24(20-22(27)6)32(9-3)10-4/h15-22,27-28H,7-14,23-26H2,1-6H3;11-20H,7-10H2,1-6H3.
What are the key properties of 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one has a molecular weight of 1025.48 g/mol, XLogP of 16.04, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one is sourced from PubChem (CID 157114567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).