3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C22H19BrCl2O3 — CID 142038162

About 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038162) has the molecular formula C22H19BrCl2O3 and a molecular weight of 482.20 g/mol. Its IUPAC name is 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

• Compound Name: 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
• PubChem CID: 142038162
• Molecular Formula: C22H19BrCl2O3
• Molecular Weight: 482.20 g/mol
• Exact Mass: 479.99
• IUPAC Name: 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(OCc3c(Cl)cccc3Cl)c(Br)c2)C1
• InChI: InChI=1S/C22H19BrCl2O3/c1-13-7-15-11-28-21(26)22(15,9-13)10-14-5-6-20(17(23)8-14)27-12-16-18(24)3-2-4-19(16)25/h2-6,8,15H,1,7,9-12H2
• InChIKey: LKFCCQGTDNAPMJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.20
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The IUPAC name of 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038162) is 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

What is the SMILES notation for 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The canonical SMILES for 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(OCc3c(Cl)cccc3Cl)c(Br)c2)C1.

What is the InChIKey of 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The InChIKey is LKFCCQGTDNAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2O3/c1-13-7-15-11-28-21(26)22(15,9-13)10-14-5-6-20(17(23)8-14)27-12-16-18(24)3-2-4-19(16)25/h2-6,8,15H,1,7,9-12H2.

What are the key properties of 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 482.20 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).