benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate

C113H195F3N2O5 — CID 118960446

IUPACbenzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CN(c2cc(F)c(F)cc2Oc2cccc(F)c2)CCC1
InChIInChI=1S/C113H195F3N2O5/c114-105-89-85-90-106(99-105)123-110-101-108(116)107(115)100-109(110)118-96-86-95-117(111(119)120-102-104-87-79-78-80-88-104)94-84-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-8-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-82-92-112(103-118)91-81-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-4-2-1-3-5-7-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-83-93-113(112)121-97-98-122-113/h78-80,85,87-90,99-101H,1-77,81-84,86,91-98,102-103H2
InChIKeyZXRGPVURTZZZNY-UHFFFAOYSA-N
MW1718.81 g/mol
LogP38.26
Rot. Bonds5

About benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate

benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate (PubChem CID 118960446) has the molecular formula C113H195F3N2O5 and a molecular weight of 1718.81 g/mol. Its IUPAC name is benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate
PubChem CID118960446
Molecular FormulaC113H195F3N2O5
Molecular Weight1718.81 g/mol
Exact Mass1717.50
IUPAC Namebenzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CN(c2cc(F)c(F)cc2Oc2cccc(F)c2)CCC1
InChIInChI=1S/C113H195F3N2O5/c114-105-89-85-90-106(99-105)123-110-101-108(116)107(115)100-109(110)118-96-86-95-117(111(119)120-102-104-87-79-78-80-88-104)94-84-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-8-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-82-92-112(103-118)91-81-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-4-2-1-3-5-7-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-83-93-113(112)121-97-98-122-113/h78-80,85,87-90,99-101H,1-77,81-84,86,91-98,102-103H2
InChIKeyZXRGPVURTZZZNY-UHFFFAOYSA-N
XLogP38.26
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.81
LogP ≤ 538.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate?
The IUPAC name of benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate (CID 118960446) is benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate.
What is the SMILES notation for benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate?
The canonical SMILES for benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate is O=C(OCc1ccccc1)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CN(c2cc(F)c(F)cc2Oc2cccc(F)c2)CCC1.
What is the InChIKey of benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate?
The InChIKey is ZXRGPVURTZZZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H195F3N2O5/c114-105-89-85-90-106(99-105)123-110-101-108(116)107(115)100-109(110)118-96-86-95-117(111(119)120-102-104-87-79-78-80-88-104)94-84-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-8-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-82-92-112(103-118)91-81-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-4-2-1-3-5-7-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-83-93-113(112)121-97-98-122-113/h78-80,85,87-90,99-101H,1-77,81-84,86,91-98,102-103H2.
What are the key properties of benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate?
benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate has a molecular weight of 1718.81 g/mol, XLogP of 38.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1,4-dioxa-8,12-diazadispiro[4.0.466.455]heptanonacontane-12-carboxylate is sourced from PubChem (CID 118960446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).