4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one

C28H28ClFO6S — CID 123436647

About 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one

4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one (PubChem CID 123436647) has the molecular formula C28H28ClFO6S and a molecular weight of 547.04 g/mol. Its IUPAC name is 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
• PubChem CID: 123436647
• Molecular Formula: C28H28ClFO6S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.13
• IUPAC Name: 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
• SMILES: COc1cc(S(=O)(=O)C2CC(CCC(C)=O)Oc3ccc(OCc4c(F)cccc4Cl)cc32)ccc1C
• InChI: InChI=1S/C28H28ClFO6S/c1-17-7-11-21(15-27(17)34-3)37(32,33)28-14-20(9-8-18(2)31)36-26-12-10-19(13-22(26)28)35-16-23-24(29)5-4-6-25(23)30/h4-7,10-13,15,20,28H,8-9,14,16H2,1-3H3
• InChIKey: IDCZHDLMWIIAPL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?

The IUPAC name of 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one (CID 123436647) is 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one.

What is the SMILES notation for 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?

The canonical SMILES for 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one is COc1cc(S(=O)(=O)C2CC(CCC(C)=O)Oc3ccc(OCc4c(F)cccc4Cl)cc32)ccc1C.

What is the InChIKey of 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?

The InChIKey is IDCZHDLMWIIAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFO6S/c1-17-7-11-21(15-27(17)34-3)37(32,33)28-14-20(9-8-18(2)31)36-26-12-10-19(13-22(26)28)35-16-23-24(29)5-4-6-25(23)30/h4-7,10-13,15,20,28H,8-9,14,16H2,1-3H3.

What are the key properties of 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?

4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one has a molecular weight of 547.04 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one is sourced from PubChem (CID 123436647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).