1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one

C23H25BrFNO4S — CID 158067965

About 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one

1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one (PubChem CID 158067965) has the molecular formula C23H25BrFNO4S and a molecular weight of 510.43 g/mol. Its IUPAC name is 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one.

Molecular Properties

• Compound Name: 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one
• PubChem CID: 158067965
• Molecular Formula: C23H25BrFNO4S
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.07
• IUPAC Name: 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one
• SMILES: Cc1oc(-c2ccc(CBr)cc2)nc1CS(=O)(=O)CC(=O)CCCC1=CC=C(F)CC1
• InChI: InChI=1S/C23H25BrFNO4S/c1-16-22(26-23(30-16)19-9-5-18(13-24)6-10-19)15-31(28,29)14-21(27)4-2-3-17-7-11-20(25)12-8-17/h5-7,9-11H,2-4,8,12-15H2,1H3
• InChIKey: QABDNVOGNMQSHR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 77.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one?

The IUPAC name of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one (CID 158067965) is 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one.

What is the SMILES notation for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one?

The canonical SMILES for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one is Cc1oc(-c2ccc(CBr)cc2)nc1CS(=O)(=O)CC(=O)CCCC1=CC=C(F)CC1.

What is the InChIKey of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one?

The InChIKey is QABDNVOGNMQSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFNO4S/c1-16-22(26-23(30-16)19-9-5-18(13-24)6-10-19)15-31(28,29)14-21(27)4-2-3-17-7-11-20(25)12-8-17/h5-7,9-11H,2-4,8,12-15H2,1H3.

What are the key properties of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one?

1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one has a molecular weight of 510.43 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one is sourced from PubChem (CID 158067965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).