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

C30H29ClF2O6S — CID 123301141

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

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 123301141) has the molecular formula C30H29ClF2O6S and a molecular weight of 591.07 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 123301141
• Molecular Formula: C30H29ClF2O6S
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.13
• IUPAC Name: 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COc1cc(S(=O)(=O)C2CC(CC(C)(C)C(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)ccc1F
• InChI: InChI=1S/C30H29ClF2O6S/c1-17(28-22(31)6-5-7-24(28)33)12-18-8-11-25-21(13-18)27(14-19(39-25)16-30(2,3)29(34)35)40(36,37)20-9-10-23(32)26(15-20)38-4/h5-13,15,19,27H,14,16H2,1-4H3,(H,34,35)
• InChIKey: IAZXPPMNLYGRST-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	7.35
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 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid (CID 123301141) is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid is COc1cc(S(=O)(=O)C2CC(CC(C)(C)C(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)ccc1F.

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

The InChIKey is IAZXPPMNLYGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2O6S/c1-17(28-22(31)6-5-7-24(28)33)12-18-8-11-25-21(13-18)27(14-19(39-25)16-30(2,3)29(34)35)40(36,37)20-9-10-23(32)26(15-20)38-4/h5-13,15,19,27H,14,16H2,1-4H3,(H,34,35).

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

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 591.07 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123301141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).