ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate

C32H31ClF4O5S — CID 123695886

About ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate

ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate (PubChem CID 123695886) has the molecular formula C32H31ClF4O5S and a molecular weight of 639.11 g/mol. Its IUPAC name is ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 123695886
• Molecular Formula: C32H31ClF4O5S
• Molecular Weight: 639.11 g/mol
• Exact Mass: 638.15
• IUPAC Name: ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C32H31ClF4O5S/c1-5-41-30(38)31(3,4)18-22-17-28(43(39,40)23-9-6-8-21(16-23)32(35,36)37)24-15-20(12-13-27(24)42-22)14-19(2)29-25(33)10-7-11-26(29)34/h6-16,22,28H,5,17-18H2,1-4H3
• InChIKey: UYLHGMJDAPDHDT-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.11
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
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 ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate (CID 123695886) is ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

The InChIKey is UYLHGMJDAPDHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF4O5S/c1-5-41-30(38)31(3,4)18-22-17-28(43(39,40)23-9-6-8-21(16-23)32(35,36)37)24-15-20(12-13-27(24)42-22)14-19(2)29-25(33)10-7-11-26(29)34/h6-16,22,28H,5,17-18H2,1-4H3.

What are the key properties of ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate has a molecular weight of 639.11 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 123695886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).