methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate

C29H27ClF2O6S — CID 123501617

About methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate

methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 123501617) has the molecular formula C29H27ClF2O6S and a molecular weight of 577.05 g/mol. Its IUPAC name is methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate
• PubChem CID: 123501617
• Molecular Formula: C29H27ClF2O6S
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.12
• IUPAC Name: methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate
• SMILES: COC(=O)CCC1CC(S(=O)(=O)c2ccc(F)c(OC)c2)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C29H27ClF2O6S/c1-17(29-22(30)5-4-6-24(29)32)13-18-7-11-25-21(14-18)27(15-19(38-25)8-12-28(33)37-3)39(34,35)20-9-10-23(31)26(16-20)36-2/h4-7,9-11,13-14,16,19,27H,8,12,15H2,1-3H3
• InChIKey: SRRNBNGVIFEELV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 123501617) is methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate is COC(=O)CCC1CC(S(=O)(=O)c2ccc(F)c(OC)c2)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate?

The InChIKey is SRRNBNGVIFEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2O6S/c1-17(29-22(30)5-4-6-24(29)32)13-18-7-11-25-21(14-18)27(15-19(38-25)8-12-28(33)37-3)39(34,35)20-9-10-23(31)26(16-20)36-2/h4-7,9-11,13-14,16,19,27H,8,12,15H2,1-3H3.

What are the key properties of methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate?

methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 577.05 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 123501617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).