[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid

C26H24N2O5 — CID 138688758

IUPAC[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid
SMILESO=C(O)N[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N2O5/c29-24-21-13-4-5-14-22(21)25(30)28(24)16-7-6-15-23(27-26(31)32)18-9-8-12-20(17-18)33-19-10-2-1-3-11-19/h1-5,8-14,17,23,27H,6-7,15-16H2,(H,31,32)/t23-/m0/s1
InChIKeyICKQRTOTZKZLDI-QHCPKHFHSA-N
MW444.49 g/mol
LogP5.25
Rot. Bonds9

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

[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid (PubChem CID 138688758) 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-(3-phenoxyphenyl)pentyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid
PubChem CID138688758
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid
SMILESO=C(O)N[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N2O5/c29-24-21-13-4-5-14-22(21)25(30)28(24)16-7-6-15-23(27-26(31)32)18-9-8-12-20(17-18)33-19-10-2-1-3-11-19/h1-5,8-14,17,23,27H,6-7,15-16H2,(H,31,32)/t23-/m0/s1
InChIKeyICKQRTOTZKZLDI-QHCPKHFHSA-N
XLogP5.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid?
The IUPAC name of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid (CID 138688758) is [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid.
What is the SMILES notation for [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid?
The canonical SMILES for [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid is O=C(O)N[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid?
The InChIKey is ICKQRTOTZKZLDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-24-21-13-4-5-14-22(21)25(30)28(24)16-7-6-15-23(27-26(31)32)18-9-8-12-20(17-18)33-19-10-2-1-3-11-19/h1-5,8-14,17,23,27H,6-7,15-16H2,(H,31,32)/t23-/m0/s1.
What are the key properties of [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid?
[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid has a molecular weight of 444.49 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid is sourced from PubChem (CID 138688758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).