[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate

C29H33NO4 — CID 102096182

IUPAC[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate
SMILESCCCCC[C@@H](C)CCC(=O)OC[C@H](C)N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
InChIInChI=1S/C29H33NO4/c1-4-5-6-9-19(2)12-13-27(31)34-18-20(3)30-28(32)25-16-23-14-21-10-7-8-11-22(21)15-24(23)17-26(25)29(30)33/h7-8,10-11,14-17,19-20H,4-6,9,12-13,18H2,1-3H3/t19-,20+/m1/s1
InChIKeyYAUKJJSDLMOBFU-UXHICEINSA-N
MW459.59 g/mol
LogP6.52
Rot. Bonds10

About [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate

[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate (PubChem CID 102096182) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate.

Molecular Properties

Compound Name[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate
PubChem CID102096182
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate
SMILESCCCCC[C@@H](C)CCC(=O)OC[C@H](C)N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
InChIInChI=1S/C29H33NO4/c1-4-5-6-9-19(2)12-13-27(31)34-18-20(3)30-28(32)25-16-23-14-21-10-7-8-11-22(21)15-24(23)17-26(25)29(30)33/h7-8,10-11,14-17,19-20H,4-6,9,12-13,18H2,1-3H3/t19-,20+/m1/s1
InChIKeyYAUKJJSDLMOBFU-UXHICEINSA-N
XLogP6.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate?
The IUPAC name of [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate (CID 102096182) is [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate.
What is the SMILES notation for [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate?
The canonical SMILES for [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate is CCCCC[C@@H](C)CCC(=O)OC[C@H](C)N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O.
What is the InChIKey of [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate?
The InChIKey is YAUKJJSDLMOBFU-UXHICEINSA-N. The full InChI is InChI=1S/C29H33NO4/c1-4-5-6-9-19(2)12-13-27(31)34-18-20(3)30-28(32)25-16-23-14-21-10-7-8-11-22(21)15-24(23)17-26(25)29(30)33/h7-8,10-11,14-17,19-20H,4-6,9,12-13,18H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate?
[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate has a molecular weight of 459.59 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate is sourced from PubChem (CID 102096182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).