5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C25H18O4 — CID 11417685

IUPAC5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3c(-c4ccccc4)ccc(-c4ccccc4)c32)C(=O)O1
InChIInChI=1S/C25H18O4/c1-25(2)28-23(26)22(24(27)29-25)21-19-17(15-9-5-3-6-10-15)13-14-18(20(19)21)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyINSNOGZJJQXRDB-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.97
Rot. Bonds2

About 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 11417685) has the molecular formula C25H18O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID11417685
Molecular FormulaC25H18O4
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3c(-c4ccccc4)ccc(-c4ccccc4)c32)C(=O)O1
InChIInChI=1S/C25H18O4/c1-25(2)28-23(26)22(24(27)29-25)21-19-17(15-9-5-3-6-10-15)13-14-18(20(19)21)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyINSNOGZJJQXRDB-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 11417685) is 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2c3c(-c4ccccc4)ccc(-c4ccccc4)c32)C(=O)O1.
What is the InChIKey of 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is INSNOGZJJQXRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O4/c1-25(2)28-23(26)22(24(27)29-25)21-19-17(15-9-5-3-6-10-15)13-14-18(20(19)21)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 382.42 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11417685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).