3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one

C27H31N3O2 — CID 101140245

IUPAC3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILESCc1cc(N(C)C)ccc1C1(c2ccc(N(C)C)cc2N(C)C)OC(=O)c2ccccc21
InChIInChI=1S/C27H31N3O2/c1-18-16-19(28(2)3)12-14-22(18)27(23-11-9-8-10-21(23)26(31)32-27)24-15-13-20(29(4)5)17-25(24)30(6)7/h8-17H,1-7H3
InChIKeyMFDOQYBKBDRYQL-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.66
Rot. Bonds5

About 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one

3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one (PubChem CID 101140245) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
PubChem CID101140245
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILESCc1cc(N(C)C)ccc1C1(c2ccc(N(C)C)cc2N(C)C)OC(=O)c2ccccc21
InChIInChI=1S/C27H31N3O2/c1-18-16-19(28(2)3)12-14-22(18)27(23-11-9-8-10-21(23)26(31)32-27)24-15-13-20(29(4)5)17-25(24)30(6)7/h8-17H,1-7H3
InChIKeyMFDOQYBKBDRYQL-UHFFFAOYSA-N
XLogP4.66
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3-[2,4-bis(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 20523540
3,3-bis[2-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 21244010
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one
CID 22153994
3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one
CID 70365854
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
3,3-bis[4-(diethylamino)-2-(dimethylamino)phenyl]furo[3,4-c]pyridin-1-one
CID 139642806

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The IUPAC name of 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one (CID 101140245) is 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one is Cc1cc(N(C)C)ccc1C1(c2ccc(N(C)C)cc2N(C)C)OC(=O)c2ccccc21.
What is the InChIKey of 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The InChIKey is MFDOQYBKBDRYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-18-16-19(28(2)3)12-14-22(18)27(23-11-9-8-10-21(23)26(31)32-27)24-15-13-20(29(4)5)17-25(24)30(6)7/h8-17H,1-7H3.
What are the key properties of 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one?
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one has a molecular weight of 429.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one is sourced from PubChem (CID 101140245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).