2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene

C29H31Cl2FN2O6S — CID 144958610

About 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene

2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene (PubChem CID 144958610) has the molecular formula C29H31Cl2FN2O6S and a molecular weight of 625.55 g/mol. Its IUPAC name is 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene.

Molecular Properties

• Compound Name: 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene
• PubChem CID: 144958610
• Molecular Formula: C29H31Cl2FN2O6S
• Molecular Weight: 625.55 g/mol
• Exact Mass: 624.13
• IUPAC Name: 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)cnc1OCCO)CCO2)c1c(F)cccc1Cl.C=C(CC)OC
• InChI: InChI=1S/C24H21Cl2FN2O5S.C5H10O/c1-15(23-18(26)3-2-4-19(23)27)11-16-5-6-21-20(12-16)29(7-9-33-21)35(31,32)22-13-17(25)14-28-24(22)34-10-8-30;1-4-5(2)6-3/h2-6,11-14,30H,7-10H2,1H3;2,4H2,1,3H3/b15-11+
• InChIKey: LUNHHNFKRYXIEB-KRWCAOSLSA-N
• XLogP: 6.60
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene?

The IUPAC name of 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene (CID 144958610) is 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene.

What is the SMILES notation for 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene?

The canonical SMILES for 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)cnc1OCCO)CCO2)c1c(F)cccc1Cl.C=C(CC)OC.

What is the InChIKey of 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene?

The InChIKey is LUNHHNFKRYXIEB-KRWCAOSLSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O5S.C5H10O/c1-15(23-18(26)3-2-4-19(23)27)11-16-5-6-21-20(12-16)29(7-9-33-21)35(31,32)22-13-17(25)14-28-24(22)34-10-8-30;1-4-5(2)6-3/h2-6,11-14,30H,7-10H2,1H3;2,4H2,1,3H3/b15-11+;.

What are the key properties of 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene?

2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene has a molecular weight of 625.55 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-3-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-2-pyridinyl]oxy]ethanol;2-methoxybut-1-ene is sourced from PubChem (CID 144958610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).