benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate

C40H43FN2O6 — CID 118161049

IUPACbenzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
SMILESCC(Oc1cccc(OCCNC(=O)OCc2ccccc2)c1)C1CCC(CN2Cc3ccc(OCc4ccccc4)c(F)c3C2=O)CC1
InChIInChI=1S/C40H43FN2O6/c1-28(49-35-14-8-13-34(23-35)46-22-21-42-40(45)48-27-31-11-6-3-7-12-31)32-17-15-29(16-18-32)24-43-25-33-19-20-36(38(41)37(33)39(43)44)47-26-30-9-4-2-5-10-30/h2-14,19-20,23,28-29,32H,15-18,21-22,24-27H2,1H3,(H,42,45)
InChIKeyGZCXWVILTNMRKY-UHFFFAOYSA-N
MW666.79 g/mol
LogP7.94
Rot. Bonds14

About benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate

benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate (PubChem CID 118161049) has the molecular formula C40H43FN2O6 and a molecular weight of 666.79 g/mol. Its IUPAC name is benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
PubChem CID118161049
Molecular FormulaC40H43FN2O6
Molecular Weight666.79 g/mol
Exact Mass666.31
IUPAC Namebenzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
SMILESCC(Oc1cccc(OCCNC(=O)OCc2ccccc2)c1)C1CCC(CN2Cc3ccc(OCc4ccccc4)c(F)c3C2=O)CC1
InChIInChI=1S/C40H43FN2O6/c1-28(49-35-14-8-13-34(23-35)46-22-21-42-40(45)48-27-31-11-6-3-7-12-31)32-17-15-29(16-18-32)24-43-25-33-19-20-36(38(41)37(33)39(43)44)47-26-30-9-4-2-5-10-30/h2-14,19-20,23,28-29,32H,15-18,21-22,24-27H2,1H3,(H,42,45)
InChIKeyGZCXWVILTNMRKY-UHFFFAOYSA-N
XLogP7.94
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate (CID 118161049) is benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate is CC(Oc1cccc(OCCNC(=O)OCc2ccccc2)c1)C1CCC(CN2Cc3ccc(OCc4ccccc4)c(F)c3C2=O)CC1.
What is the InChIKey of benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate?
The InChIKey is GZCXWVILTNMRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN2O6/c1-28(49-35-14-8-13-34(23-35)46-22-21-42-40(45)48-27-31-11-6-3-7-12-31)32-17-15-29(16-18-32)24-43-25-33-19-20-36(38(41)37(33)39(43)44)47-26-30-9-4-2-5-10-30/h2-14,19-20,23,28-29,32H,15-18,21-22,24-27H2,1H3,(H,42,45).
What are the key properties of benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate?
benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate has a molecular weight of 666.79 g/mol, XLogP of 7.94, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate is sourced from PubChem (CID 118161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).