6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene

C29H28ClF4NO5S — CID 144958648

About 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene (PubChem CID 144958648) has the molecular formula C29H28ClF4NO5S and a molecular weight of 614.06 g/mol. Its IUPAC name is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene.

Molecular Properties

• Compound Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene
• PubChem CID: 144958648
• Molecular Formula: C29H28ClF4NO5S
• Molecular Weight: 614.06 g/mol
• Exact Mass: 613.13
• IUPAC Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene
• SMILES: C/C(=C\c1ccc2c(c1F)N(S(=O)(=O)c1cccc(OC(F)F)c1)CCO2)c1c(F)cccc1Cl.C=C(CC)OC
• InChI: InChI=1S/C24H18ClF4NO4S.C5H10O/c1-14(21-18(25)6-3-7-19(21)26)12-15-8-9-20-23(22(15)27)30(10-11-33-20)35(31,32)17-5-2-4-16(13-17)34-24(28)29;1-4-5(2)6-3/h2-9,12-13,24H,10-11H2,1H3;2,4H2,1,3H3/b14-12+
• InChIKey: VTQJWWSJDBGYOH-UNGNXWFZSA-N
• XLogP: 7.92
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.06
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

The IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene (CID 144958648) is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene.

What is the SMILES notation for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

The canonical SMILES for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene is C/C(=C\c1ccc2c(c1F)N(S(=O)(=O)c1cccc(OC(F)F)c1)CCO2)c1c(F)cccc1Cl.C=C(CC)OC.

What is the InChIKey of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

The InChIKey is VTQJWWSJDBGYOH-UNGNXWFZSA-N. The full InChI is InChI=1S/C24H18ClF4NO4S.C5H10O/c1-14(21-18(25)6-3-7-19(21)26)12-15-8-9-20-23(22(15)27)30(10-11-33-20)35(31,32)17-5-2-4-16(13-17)34-24(28)29;1-4-5(2)6-3/h2-9,12-13,24H,10-11H2,1H3;2,4H2,1,3H3/b14-12+;.

What are the key properties of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene has a molecular weight of 614.06 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene is sourced from PubChem (CID 144958648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).