3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C30H32ClFN2O7S — CID 123875530

About 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123875530) has the molecular formula C30H32ClFN2O7S and a molecular weight of 619.11 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123875530
• Molecular Formula: C30H32ClFN2O7S
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.16
• IUPAC Name: 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cc(C(C)C)cnc1OCCO)CC(CCC(=O)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C30H32ClFN2O7S/c1-18(2)21-15-27(30(33-16-21)40-12-11-35)42(38,39)34-17-22(8-10-28(36)37)41-26-9-7-20(14-25(26)34)13-19(3)29-23(31)5-4-6-24(29)32/h4-7,9,13-16,18,22,35H,8,10-12,17H2,1-3H3,(H,36,37)
• InChIKey: RYAREUQYPDCQDT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123875530) is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cc(C(C)C)cnc1OCCO)CC(CCC(=O)O)O2)c1c(F)cccc1Cl.

What is the InChIKey of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is RYAREUQYPDCQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O7S/c1-18(2)21-15-27(30(33-16-21)40-12-11-35)42(38,39)34-17-22(8-10-28(36)37)41-26-9-7-20(14-25(26)34)13-19(3)29-23(31)5-4-6-24(29)32/h4-7,9,13-16,18,22,35H,8,10-12,17H2,1-3H3,(H,36,37).

What are the key properties of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 619.11 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-propan-2-yl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123875530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).