3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one

C24H24N2O2 — CID 18624417

IUPAC3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
SMILESCc1cc(C2(c3cc(C)c(N)c(C)c3)OC(=O)c3ccccc32)cc(C)c1N
InChIInChI=1S/C24H24N2O2/c1-13-9-17(10-14(2)21(13)25)24(18-11-15(3)22(26)16(4)12-18)20-8-6-5-7-19(20)23(27)28-24/h5-12H,25-26H2,1-4H3
InChIKeyZWINNKCMZPFTRT-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.55
Rot. Bonds2

About 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one

3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one (PubChem CID 18624417) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
PubChem CID18624417
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
SMILESCc1cc(C2(c3cc(C)c(N)c(C)c3)OC(=O)c3ccccc32)cc(C)c1N
InChIInChI=1S/C24H24N2O2/c1-13-9-17(10-14(2)21(13)25)24(18-11-15(3)22(26)16(4)12-18)20-8-6-5-7-19(20)23(27)28-24/h5-12H,25-26H2,1-4H3
InChIKeyZWINNKCMZPFTRT-UHFFFAOYSA-N
XLogP4.55
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one
CID 21226353
3,3-bis(4-amino-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 70116020
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-3-oxo-2-benzofuran-1-yl]-2-benzofuran-1,3-dione
CID 3089393
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
CID 71720517
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522
3,3-bis[3-(methoxymethyl)phenyl]-2-benzofuran-1-one
CID 138632201
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione
CID 102417166
[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate
CID 3272719
3-(4-hydroxy-3,5-diphenylphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
CID 54054786
3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one
CID 164975256

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one (CID 18624417) is 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one is Cc1cc(C2(c3cc(C)c(N)c(C)c3)OC(=O)c3ccccc32)cc(C)c1N.
What is the InChIKey of 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one?
The InChIKey is ZWINNKCMZPFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-13-9-17(10-14(2)21(13)25)24(18-11-15(3)22(26)16(4)12-18)20-8-6-5-7-19(20)23(27)28-24/h5-12H,25-26H2,1-4H3.
What are the key properties of 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one?
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one has a molecular weight of 372.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 18624417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).