3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

C25H24F2N2O9S2 — CID 18189426

About 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 18189426) has the molecular formula C25H24F2N2O9S2 and a molecular weight of 598.60 g/mol. Its IUPAC name is 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

• Compound Name: 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• PubChem CID: 18189426
• Molecular Formula: C25H24F2N2O9S2
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.09
• IUPAC Name: 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• SMILES: COc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc32)cc1OC
• InChI: InChI=1S/C25H24F2N2O9S2/c1-35-18-11-8-14(12-21(18)36-2)23-17-13-15(28-25(30)29(39(3,31)32)40(4,33)34)9-10-16(17)22-19(37-23)6-5-7-20(22)38-24(26)27/h5-13,23-24H,1-4H3,(H,28,30)
• InChIKey: YNFAPNXRQUCDCD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The IUPAC name of 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (CID 18189426) is 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

What is the SMILES notation for 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The canonical SMILES for 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is COc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc32)cc1OC.

What is the InChIKey of 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The InChIKey is YNFAPNXRQUCDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O9S2/c1-35-18-11-8-14(12-21(18)36-2)23-17-13-15(28-25(30)29(39(3,31)32)40(4,33)34)9-10-16(17)22-19(37-23)6-5-7-20(22)38-24(26)27/h5-13,23-24H,1-4H3,(H,28,30).

What are the key properties of 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 598.60 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 18189426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).