2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione

C36H38O5 — CID 4921434

IUPAC2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione
SMILESCCCCCOc1ccc(C(C2C(=O)CC(c3ccccc3)CC2=O)C2C(=O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C36H38O5/c1-2-3-10-19-41-29-17-15-26(16-18-29)34(35-30(37)20-27(21-31(35)38)24-11-6-4-7-12-24)36-32(39)22-28(23-33(36)40)25-13-8-5-9-14-25/h4-9,11-18,27-28,34-36H,2-3,10,19-23H2,1H3
InChIKeyXLXQHNZZSYQGJM-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.00
Rot. Bonds10

About 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione

2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 4921434) has the molecular formula C36H38O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione
PubChem CID4921434
Molecular FormulaC36H38O5
Molecular Weight550.70 g/mol
Exact Mass550.27
IUPAC Name2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione
SMILESCCCCCOc1ccc(C(C2C(=O)CC(c3ccccc3)CC2=O)C2C(=O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C36H38O5/c1-2-3-10-19-41-29-17-15-26(16-18-29)34(35-30(37)20-27(21-31(35)38)24-11-6-4-7-12-24)36-32(39)22-28(23-33(36)40)25-13-8-5-9-14-25/h4-9,11-18,27-28,34-36H,2-3,10,19-23H2,1H3
InChIKeyXLXQHNZZSYQGJM-UHFFFAOYSA-N
XLogP7.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione (CID 4921434) is 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione is CCCCCOc1ccc(C(C2C(=O)CC(c3ccccc3)CC2=O)C2C(=O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is XLXQHNZZSYQGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O5/c1-2-3-10-19-41-29-17-15-26(16-18-29)34(35-30(37)20-27(21-31(35)38)24-11-6-4-7-12-24)36-32(39)22-28(23-33(36)40)25-13-8-5-9-14-25/h4-9,11-18,27-28,34-36H,2-3,10,19-23H2,1H3.
What are the key properties of 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione?
2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 550.70 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dioxo-4-phenylcyclohexyl)-(4-pentoxyphenyl)methyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 4921434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).