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

C27H25ClFNO6S — CID 123354409

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

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123354409) has the molecular formula C27H25ClFNO6S and a molecular weight of 546.02 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)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-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123354409
• Molecular Formula: C27H25ClFNO6S
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.11
• IUPAC Name: 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: COc1cccc(S(=O)(=O)N2CC(CCC(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)c1
• InChI: InChI=1S/C27H25ClFNO6S/c1-17(27-22(28)7-4-8-23(27)29)13-18-9-11-25-24(14-18)30(16-20(36-25)10-12-26(31)32)37(33,34)21-6-3-5-19(15-21)35-2/h3-9,11,13-15,20H,10,12,16H2,1-2H3,(H,31,32)
• InChIKey: KWLDQSZPJAZWLV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)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-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123354409) is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1cccc(S(=O)(=O)N2CC(CCC(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)c1.

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

The InChIKey is KWLDQSZPJAZWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO6S/c1-17(27-22(28)7-4-8-23(27)29)13-18-9-11-25-24(14-18)30(16-20(36-25)10-12-26(31)32)37(33,34)21-6-3-5-19(15-21)35-2/h3-9,11,13-15,20H,10,12,16H2,1-2H3,(H,31,32).

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

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 546.02 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).