[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate

C28H27NO6 — CID 170384948

IUPAC[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate
SMILESCCCCCCCCNC(=O)OC1=C(C2=C(OC=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C28H27NO6/c1-2-3-4-5-6-11-16-29-28(33)35-27-21-15-10-8-13-19(21)25(32)23(27)22-24(31)18-12-7-9-14-20(18)26(22)34-17-30/h7-10,12-15,17H,2-6,11,16H2,1H3,(H,29,33)
InChIKeyNKUDCUBWXCKPLI-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.46
Rot. Bonds11

About [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate

[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate (PubChem CID 170384948) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate.

Molecular Properties

Compound Name[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate
PubChem CID170384948
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate
SMILESCCCCCCCCNC(=O)OC1=C(C2=C(OC=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C28H27NO6/c1-2-3-4-5-6-11-16-29-28(33)35-27-21-15-10-8-13-19(21)25(32)23(27)22-24(31)18-12-7-9-14-20(18)26(22)34-17-30/h7-10,12-15,17H,2-6,11,16H2,1H3,(H,29,33)
InChIKeyNKUDCUBWXCKPLI-UHFFFAOYSA-N
XLogP5.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
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2-bromo-3-(heptylamino)naphthalene-1,4-dione
CID 171665801
2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
N-dodecyl-2,2-diphenylacetamide
CID 5143289
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
N-hexyl-2-methylbenzamide
CID 3017102
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973

Frequently Asked Questions

What is the IUPAC name of [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate?
The IUPAC name of [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate (CID 170384948) is [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate.
What is the SMILES notation for [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate?
The canonical SMILES for [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate is CCCCCCCCNC(=O)OC1=C(C2=C(OC=O)c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate?
The InChIKey is NKUDCUBWXCKPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-2-3-4-5-6-11-16-29-28(33)35-27-21-15-10-8-13-19(21)25(32)23(27)22-24(31)18-12-7-9-14-20(18)26(22)34-17-30/h7-10,12-15,17H,2-6,11,16H2,1H3,(H,29,33).
What are the key properties of [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate?
[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate has a molecular weight of 473.53 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate is sourced from PubChem (CID 170384948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).