[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate

C26H24N2O5 — CID 175108064

IUPAC[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate
SMILESNC(=O)O[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H24N2O5/c27-26(31)33-23(18-13-15-20(16-14-18)32-19-8-2-1-3-9-19)12-6-7-17-28-24(29)21-10-4-5-11-22(21)25(28)30/h1-5,8-11,13-16,23H,6-7,12,17H2,(H2,27,31)/t23-/m0/s1
InChIKeyYPVARODWAVTNII-QHCPKHFHSA-N
MW444.49 g/mol
LogP5.08
Rot. Bonds9

About [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate

[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate (PubChem CID 175108064) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate.

Molecular Properties

Compound Name[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate
PubChem CID175108064
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate
SMILESNC(=O)O[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H24N2O5/c27-26(31)33-23(18-13-15-20(16-14-18)32-19-8-2-1-3-9-19)12-6-7-17-28-24(29)21-10-4-5-11-22(21)25(28)30/h1-5,8-11,13-16,23H,6-7,12,17H2,(H2,27,31)/t23-/m0/s1
InChIKeyYPVARODWAVTNII-QHCPKHFHSA-N
XLogP5.08
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid
CID 138688758
2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
CID 100984995
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione
CID 102187871
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
CID 142708152
(2-amino-1-phenylethyl) carbamate
CID 57066991
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
1,3-diphenylpropyl carbamate
CID 154100927
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate?
The IUPAC name of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate (CID 175108064) is [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate.
What is the SMILES notation for [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate?
The canonical SMILES for [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate is NC(=O)O[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate?
The InChIKey is YPVARODWAVTNII-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O5/c27-26(31)33-23(18-13-15-20(16-14-18)32-19-8-2-1-3-9-19)12-6-7-17-28-24(29)21-10-4-5-11-22(21)25(28)30/h1-5,8-11,13-16,23H,6-7,12,17H2,(H2,27,31)/t23-/m0/s1.
What are the key properties of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate?
[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate has a molecular weight of 444.49 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate is sourced from PubChem (CID 175108064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).