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

C29H29ClFNO5S — CID 123843213

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

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123843213) has the molecular formula C29H29ClFNO5S and a molecular weight of 558.07 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)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-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123843213
• Molecular Formula: C29H29ClFNO5S
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.14
• IUPAC Name: 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(C)C)c1)CC(CCC(=O)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C29H29ClFNO5S/c1-18(2)21-6-4-7-23(16-21)38(35,36)32-17-22(11-13-28(33)34)37-27-12-10-20(15-26(27)32)14-19(3)29-24(30)8-5-9-25(29)31/h4-10,12,14-16,18,22H,11,13,17H2,1-3H3,(H,33,34)
• InChIKey: OXCDHTHHGJHRKP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-propan-2-ylphenyl)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-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123843213) is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)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-(3-propan-2-ylphenyl)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-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(C)C)c1)CC(CCC(=O)O)O2)c1c(F)cccc1Cl.

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

The InChIKey is OXCDHTHHGJHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO5S/c1-18(2)21-6-4-7-23(16-21)38(35,36)32-17-22(11-13-28(33)34)37-27-12-10-20(15-26(27)32)14-19(3)29-24(30)8-5-9-25(29)31/h4-10,12,14-16,18,22H,11,13,17H2,1-3H3,(H,33,34).

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

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 558.07 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123843213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).