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

C33H34N2O2 — CID 132516424

IUPAC(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one
SMILESCc1cccc(C[C@@]2(C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)C(=O)Oc3ccccc32)c1
InChIInChI=1S/C33H34N2O2/c1-23-9-8-10-24(21-23)22-33(29-11-6-7-12-30(29)37-32(33)36)31(25-13-17-27(18-14-25)34(2)3)26-15-19-28(20-16-26)35(4)5/h6-21,31H,22H2,1-5H3/t33-/m1/s1
InChIKeyBKWARDCZLSTXTR-MGBGTMOVSA-N
MW490.65 g/mol
LogP6.36
Rot. Bonds7

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

(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one (PubChem CID 132516424) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one
PubChem CID132516424
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Name(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one
SMILESCc1cccc(C[C@@]2(C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)C(=O)Oc3ccccc32)c1
InChIInChI=1S/C33H34N2O2/c1-23-9-8-10-24(21-23)22-33(29-11-6-7-12-30(29)37-32(33)36)31(25-13-17-27(18-14-25)34(2)3)26-15-19-28(20-16-26)35(4)5/h6-21,31H,22H2,1-5H3/t33-/m1/s1
InChIKeyBKWARDCZLSTXTR-MGBGTMOVSA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(3-methylphenyl)acetamide
CID 90581416
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one
CID 14919188
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
3-[1-amino-2-(3-methylphenyl)ethyl]-N,N-dimethylaniline
CID 105091075
9,9-bis(3-methylphenyl)xanthene
CID 23542272
tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
CID 122212789
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;toluene
CID 70469901
1-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)ethane-1,2-diamine
CID 65377987
3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 137179848
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
CID 63074046

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one?
The IUPAC name of (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one (CID 132516424) is (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one is Cc1cccc(C[C@@]2(C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)C(=O)Oc3ccccc32)c1.
What is the InChIKey of (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one?
The InChIKey is BKWARDCZLSTXTR-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-23-9-8-10-24(21-23)22-33(29-11-6-7-12-30(29)37-32(33)36)31(25-13-17-27(18-14-25)34(2)3)26-15-19-28(20-16-26)35(4)5/h6-21,31H,22H2,1-5H3/t33-/m1/s1.
What are the key properties of (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one?
(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one has a molecular weight of 490.65 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one is sourced from PubChem (CID 132516424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).