1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid

C32H29ClF4N2O6S — CID 123569552

About 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid

1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 123569552) has the molecular formula C32H29ClF4N2O6S and a molecular weight of 681.10 g/mol. Its IUPAC name is 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid
• PubChem CID: 123569552
• Molecular Formula: C32H29ClF4N2O6S
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.14
• IUPAC Name: 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid
• SMILES: CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CCC(=O)N1CC(C)(C(=O)O)C1)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C32H29ClF4N2O6S/c1-19(29-24(33)7-4-8-25(29)34)13-20-9-11-27-26(14-20)39(46(43,44)23-6-3-5-21(15-23)32(35,36)37)16-22(45-27)10-12-28(40)38-17-31(2,18-38)30(41)42/h3-9,11,13-15,22H,10,12,16-18H2,1-2H3,(H,41,42)
• InChIKey: FFQYJMQEBHLIFD-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.10
LogP ≤ 5	6.73
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 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid (CID 123569552) is 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid is CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CCC(=O)N1CC(C)(C(=O)O)C1)O2)c1c(F)cccc1Cl.

What is the InChIKey of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid?

The InChIKey is FFQYJMQEBHLIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF4N2O6S/c1-19(29-24(33)7-4-8-25(29)34)13-20-9-11-27-26(14-20)39(46(43,44)23-6-3-5-21(15-23)32(35,36)37)16-22(45-27)10-12-28(40)38-17-31(2,18-38)30(41)42/h3-9,11,13-15,22H,10,12,16-18H2,1-2H3,(H,41,42).

What are the key properties of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid?

1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 681.10 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 123569552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).