3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

C20H20F2N2O7S2 — CID 70026053

About 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 70026053) has the molecular formula C20H20F2N2O7S2 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

• Compound Name: 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• PubChem CID: 70026053
• Molecular Formula: C20H20F2N2O7S2
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.07
• IUPAC Name: 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• SMILES: C=CCC1Oc2cccc(OC(F)F)c2-c2ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc21
• InChI: InChI=1S/C20H20F2N2O7S2/c1-4-6-15-14-11-12(23-20(25)24(32(2,26)27)33(3,28)29)9-10-13(14)18-16(30-15)7-5-8-17(18)31-19(21)22/h4-5,7-11,15,19H,1,6H2,2-3H3,(H,23,25)
• InChIKey: SEQPYGYOYNCDKZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The IUPAC name of 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (CID 70026053) is 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

What is the SMILES notation for 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The canonical SMILES for 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is C=CCC1Oc2cccc(OC(F)F)c2-c2ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc21.

What is the InChIKey of 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The InChIKey is SEQPYGYOYNCDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O7S2/c1-4-6-15-14-11-12(23-20(25)24(32(2,26)27)33(3,28)29)9-10-13(14)18-16(30-15)7-5-8-17(18)31-19(21)22/h4-5,7-11,15,19H,1,6H2,2-3H3,(H,23,25).

What are the key properties of 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 502.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 70026053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).