ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate

C27H27F2NO6S — CID 18188541

IUPACethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1
InChIInChI=1S/C27H27F2NO6S/c1-2-34-24(31)8-3-5-17-9-12-19(13-10-17)26-21-15-18(16-37(30,32)33)11-14-20(21)25-22(35-26)6-4-7-23(25)36-27(28)29/h4,6-7,9-15,26-27H,2-3,5,8,16H2,1H3,(H2,30,32,33)
InChIKeyFEVODLVVUBGKNZ-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.11
Rot. Bonds10

About ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate

ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate (PubChem CID 18188541) has the molecular formula C27H27F2NO6S and a molecular weight of 531.58 g/mol. Its IUPAC name is ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate
PubChem CID18188541
Molecular FormulaC27H27F2NO6S
Molecular Weight531.58 g/mol
Exact Mass531.15
IUPAC Nameethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1
InChIInChI=1S/C27H27F2NO6S/c1-2-34-24(31)8-3-5-17-9-12-19(13-10-17)26-21-15-18(16-37(30,32)33)11-14-20(21)25-22(35-26)6-4-7-23(25)36-27(28)29/h4,6-7,9-15,26-27H,2-3,5,8,16H2,1H3,(H2,30,32,33)
InChIKeyFEVODLVVUBGKNZ-UHFFFAOYSA-N
XLogP5.11
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate (CID 18188541) is ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate is CCOC(=O)CCCc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1.
What is the InChIKey of ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate?
The InChIKey is FEVODLVVUBGKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO6S/c1-2-34-24(31)8-3-5-17-9-12-19(13-10-17)26-21-15-18(16-37(30,32)33)11-14-20(21)25-22(35-26)6-4-7-23(25)36-27(28)29/h4,6-7,9-15,26-27H,2-3,5,8,16H2,1H3,(H2,30,32,33).
What are the key properties of ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate?
ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate has a molecular weight of 531.58 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoate is sourced from PubChem (CID 18188541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).