tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

C31H30ClF4NO5S — CID 129306890

About tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (PubChem CID 129306890) has the molecular formula C31H30ClF4NO5S and a molecular weight of 640.10 g/mol. Its IUPAC name is tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
• PubChem CID: 129306890
• Molecular Formula: C31H30ClF4NO5S
• Molecular Weight: 640.10 g/mol
• Exact Mass: 639.15
• IUPAC Name: tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
• SMILES: C/C(=C\c1ccc2c(c1)C(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CNC(=O)OC(C)(C)C)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C31H30ClF4NO5S/c1-18(28-24(32)9-6-10-25(28)33)13-19-11-12-26-23(14-19)27(16-21(41-26)17-37-29(38)42-30(2,3)4)43(39,40)22-8-5-7-20(15-22)31(34,35)36/h5-15,21,27H,16-17H2,1-4H3,(H,37,38)/b18-13+
• InChIKey: NJCQNGKSBZKUGZ-QGOAFFKASA-N
• XLogP: 8.25
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.10
LogP ≤ 5	8.25
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 tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (CID 129306890) is tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is C/C(=C\c1ccc2c(c1)C(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CNC(=O)OC(C)(C)C)O2)c1c(F)cccc1Cl.

What is the InChIKey of tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

The InChIKey is NJCQNGKSBZKUGZ-QGOAFFKASA-N. The full InChI is InChI=1S/C31H30ClF4NO5S/c1-18(28-24(32)9-6-10-25(28)33)13-19-11-12-26-23(14-19)27(16-21(41-26)17-37-29(38)42-30(2,3)4)43(39,40)22-8-5-7-20(15-22)31(34,35)36/h5-15,21,27H,16-17H2,1-4H3,(H,37,38)/b18-13+.

What are the key properties of tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate has a molecular weight of 640.10 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is sourced from PubChem (CID 129306890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).