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

C27H22ClF4NO5S — CID 126662423

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

[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid (PubChem CID 126662423) has the molecular formula C27H22ClF4NO5S and a molecular weight of 583.99 g/mol. Its IUPAC name is [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid
• PubChem CID: 126662423
• Molecular Formula: C27H22ClF4NO5S
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.08
• IUPAC Name: [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid
• SMILES: C/C(=C\c1ccc2c(c1)C(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CNC(=O)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H22ClF4NO5S/c1-15(25-21(28)6-3-7-22(25)29)10-16-8-9-23-20(11-16)24(13-18(38-23)14-33-26(34)35)39(36,37)19-5-2-4-17(12-19)27(30,31)32/h2-12,18,24,33H,13-14H2,1H3,(H,34,35)/b15-10+
• InChIKey: BIGFYFRFKGUQHN-XNTDXEJSSA-N
• XLogP: 6.99
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
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 [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid?

The IUPAC name of [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid (CID 126662423) is [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid.

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

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

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

The InChIKey is BIGFYFRFKGUQHN-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H22ClF4NO5S/c1-15(25-21(28)6-3-7-22(25)29)10-16-8-9-23-20(11-16)24(13-18(38-23)14-33-26(34)35)39(36,37)19-5-2-4-17(12-19)27(30,31)32/h2-12,18,24,33H,13-14H2,1H3,(H,34,35)/b15-10+.

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

[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid has a molecular weight of 583.99 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid is sourced from PubChem (CID 126662423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).