ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate

C28H29F2NO6S — CID 18188760

IUPACethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C28H29F2NO6S/c1-4-35-26(32)28(2,3)15-17-7-5-8-19(13-17)25-21-14-18(16-38(31,33)34)11-12-20(21)24-22(36-25)9-6-10-23(24)37-27(29)30/h5-14,25,27H,4,15-16H2,1-3H3,(H2,31,33,34)
InChIKeyQSQDLFWBEUUPDY-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.36
Rot. Bonds9

About ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate

ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate (PubChem CID 18188760) has the molecular formula C28H29F2NO6S and a molecular weight of 545.60 g/mol. Its IUPAC name is ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate
PubChem CID18188760
Molecular FormulaC28H29F2NO6S
Molecular Weight545.60 g/mol
Exact Mass545.17
IUPAC Nameethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C28H29F2NO6S/c1-4-35-26(32)28(2,3)15-17-7-5-8-19(13-17)25-21-14-18(16-38(31,33)34)11-12-20(21)24-22(36-25)9-6-10-23(24)37-27(29)30/h5-14,25,27H,4,15-16H2,1-3H3,(H2,31,33,34)
InChIKeyQSQDLFWBEUUPDY-UHFFFAOYSA-N
XLogP5.36
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate (CID 18188760) is ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1.
What is the InChIKey of ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate?
The InChIKey is QSQDLFWBEUUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO6S/c1-4-35-26(32)28(2,3)15-17-7-5-8-19(13-17)25-21-14-18(16-38(31,33)34)11-12-20(21)24-22(36-25)9-6-10-23(24)37-27(29)30/h5-14,25,27H,4,15-16H2,1-3H3,(H2,31,33,34).
What are the key properties of ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate?
ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate has a molecular weight of 545.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 18188760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).