3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine

C30H33NO — CID 123267820

IUPAC3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine
SMILESCC1=CC=CC(C(C2=CC=CC(C)C(C)=C2)N2CC(c3cc4ccccc4o3)C2)=CC1C
InChIInChI=1S/C30H33NO/c1-20-9-7-12-25(15-22(20)3)30(26-13-8-10-21(2)23(4)16-26)31-18-27(19-31)29-17-24-11-5-6-14-28(24)32-29/h5-17,20,23,27,30H,18-19H2,1-4H3
InChIKeyXUBDNCKXAVAISO-UHFFFAOYSA-N
MW423.60 g/mol
LogP7.36
Rot. Bonds4

About 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine

3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine (PubChem CID 123267820) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine
PubChem CID123267820
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine
SMILESCC1=CC=CC(C(C2=CC=CC(C)C(C)=C2)N2CC(c3cc4ccccc4o3)C2)=CC1C
InChIInChI=1S/C30H33NO/c1-20-9-7-12-25(15-22(20)3)30(26-13-8-10-21(2)23(4)16-26)31-18-27(19-31)29-17-24-11-5-6-14-28(24)32-29/h5-17,20,23,27,30H,18-19H2,1-4H3
InChIKeyXUBDNCKXAVAISO-UHFFFAOYSA-N
XLogP7.36
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine (CID 123267820) is 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine is CC1=CC=CC(C(C2=CC=CC(C)C(C)=C2)N2CC(c3cc4ccccc4o3)C2)=CC1C.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine?
The InChIKey is XUBDNCKXAVAISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO/c1-20-9-7-12-25(15-22(20)3)30(26-13-8-10-21(2)23(4)16-26)31-18-27(19-31)29-17-24-11-5-6-14-28(24)32-29/h5-17,20,23,27,30H,18-19H2,1-4H3.
What are the key properties of 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine?
3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine has a molecular weight of 423.60 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-[(3,4-dimethylcyclohepta-1,4,6-trien-1-yl)-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]azetidine is sourced from PubChem (CID 123267820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).