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

C24H22F2N2O8S2 — CID 70025991

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

3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 70025991) has the molecular formula C24H22F2N2O8S2 and a molecular weight of 568.58 g/mol. Its IUPAC name is 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

• Compound Name: 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• PubChem CID: 70025991
• Molecular Formula: C24H22F2N2O8S2
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.08
• IUPAC Name: 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• SMILES: COc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc32)c1
• InChI: InChI=1S/C24H22F2N2O8S2/c1-34-16-7-4-6-14(12-16)22-18-13-15(27-24(29)28(37(2,30)31)38(3,32)33)10-11-17(18)21-19(35-22)8-5-9-20(21)36-23(25)26/h4-13,22-23H,1-3H3,(H,27,29)
• InChIKey: WNWDUTFEZBPWDB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (CID 70025991) is 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

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

The canonical SMILES for 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is COc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc32)c1.

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

The InChIKey is WNWDUTFEZBPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O8S2/c1-34-16-7-4-6-14(12-16)22-18-13-15(27-24(29)28(37(2,30)31)38(3,32)33)10-11-17(18)21-19(35-22)8-5-9-20(21)36-23(25)26/h4-13,22-23H,1-3H3,(H,27,29).

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

3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 568.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 70025991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).