2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione

C33H30O7 — CID 163236581

IUPAC2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)C(C(=O)C1CCCCC1)C2=O)c1ccc2c(c1)C(=O)C(C(=O)C1CCCCC1)C2=O
InChIInChI=1S/C33H30O7/c34-27(19-11-13-21-23(15-19)32(39)25(30(21)37)28(35)17-7-3-1-4-8-17)20-12-14-22-24(16-20)33(40)26(31(22)38)29(36)18-9-5-2-6-10-18/h11-18,25-26H,1-10H2
InChIKeyJQBILQXNRPRYNX-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.21
Rot. Bonds6

About 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione

2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione (PubChem CID 163236581) has the molecular formula C33H30O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
PubChem CID163236581
Molecular FormulaC33H30O7
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)C(C(=O)C1CCCCC1)C2=O)c1ccc2c(c1)C(=O)C(C(=O)C1CCCCC1)C2=O
InChIInChI=1S/C33H30O7/c34-27(19-11-13-21-23(15-19)32(39)25(30(21)37)28(35)17-7-3-1-4-8-17)20-12-14-22-24(16-20)33(40)26(31(22)38)29(36)18-9-5-2-6-10-18/h11-18,25-26H,1-10H2
InChIKeyJQBILQXNRPRYNX-UHFFFAOYSA-N
XLogP5.21
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-5-[2-(cyclopentylcarbamoyl)-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carboxamide
CID 177259696
2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
CID 163236534
tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate
CID 163236837
2-(cyclopentanecarbonyl)-5-[2-(cyclopentanecarbonyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione;2-(2-methoxyacetyl)-5-[2-(2-methoxyacetyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
CID 163236464
5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one
CID 151933304
bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione
CID 163236815
[3,5-bis(4-cyclohexylbenzoyl)phenyl]-(4-cyclohexylphenyl)methanone
CID 3766004
N-cyclopropyl-5-[2-(cyclopropylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carboxamide
CID 163236912
[4-chloro-3-(trifluoromethyl)phenyl]-cyclohexylmethanone
CID 94299802
dicyclohexylmethanone;formaldehyde
CID 175300134
cycloheptyl-(4-fluoro-3-methylphenyl)methanone
CID 65399772
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
The IUPAC name of 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione (CID 163236581) is 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
The canonical SMILES for 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione is O=C(c1ccc2c(c1)C(=O)C(C(=O)C1CCCCC1)C2=O)c1ccc2c(c1)C(=O)C(C(=O)C1CCCCC1)C2=O.
What is the InChIKey of 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
The InChIKey is JQBILQXNRPRYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O7/c34-27(19-11-13-21-23(15-19)32(39)25(30(21)37)28(35)17-7-3-1-4-8-17)20-12-14-22-24(16-20)33(40)26(31(22)38)29(36)18-9-5-2-6-10-18/h11-18,25-26H,1-10H2.
What are the key properties of 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione has a molecular weight of 538.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-5-[2-(cyclohexanecarbonyl)-1,3-dioxoindene-5-carbonyl]indene-1,3-dione is sourced from PubChem (CID 163236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).