[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate

C36H36F2N2O8 — CID 176946377

IUPAC[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate
SMILESO=C1CCCC(=O)C(N2Cc3ccc(COC(=O)Nc4ccc(Oc5ccc(F)c(F)c5)cc4)c(OC4CCC(O)CC4)c3C2=O)CC1
InChIInChI=1S/C36H36F2N2O8/c37-29-16-15-28(18-30(29)38)47-26-11-6-23(7-12-26)39-36(45)46-20-22-5-4-21-19-40(31-17-10-24(41)2-1-3-32(31)43)35(44)33(21)34(22)48-27-13-8-25(42)9-14-27/h4-7,11-12,15-16,18,25,27,31,42H,1-3,8-10,13-14,17,19-20H2,(H,39,45)
InChIKeyVLRZVHGNAWSPLH-UHFFFAOYSA-N
MW662.69 g/mol
LogP6.61
Rot. Bonds8

About [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate

[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate (PubChem CID 176946377) has the molecular formula C36H36F2N2O8 and a molecular weight of 662.69 g/mol. Its IUPAC name is [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate
PubChem CID176946377
Molecular FormulaC36H36F2N2O8
Molecular Weight662.69 g/mol
Exact Mass662.24
IUPAC Name[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate
SMILESO=C1CCCC(=O)C(N2Cc3ccc(COC(=O)Nc4ccc(Oc5ccc(F)c(F)c5)cc4)c(OC4CCC(O)CC4)c3C2=O)CC1
InChIInChI=1S/C36H36F2N2O8/c37-29-16-15-28(18-30(29)38)47-26-11-6-23(7-12-26)39-36(45)46-20-22-5-4-21-19-40(31-17-10-24(41)2-1-3-32(31)43)35(44)33(21)34(22)48-27-13-8-25(42)9-14-27/h4-7,11-12,15-16,18,25,27,31,42H,1-3,8-10,13-14,17,19-20H2,(H,39,45)
InChIKeyVLRZVHGNAWSPLH-UHFFFAOYSA-N
XLogP6.61
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate?
The IUPAC name of [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate (CID 176946377) is [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate is O=C1CCCC(=O)C(N2Cc3ccc(COC(=O)Nc4ccc(Oc5ccc(F)c(F)c5)cc4)c(OC4CCC(O)CC4)c3C2=O)CC1.
What is the InChIKey of [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate?
The InChIKey is VLRZVHGNAWSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N2O8/c37-29-16-15-28(18-30(29)38)47-26-11-6-23(7-12-26)39-36(45)46-20-22-5-4-21-19-40(31-17-10-24(41)2-1-3-32(31)43)35(44)33(21)34(22)48-27-13-8-25(42)9-14-27/h4-7,11-12,15-16,18,25,27,31,42H,1-3,8-10,13-14,17,19-20H2,(H,39,45).
What are the key properties of [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate?
[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate has a molecular weight of 662.69 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate is sourced from PubChem (CID 176946377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).