6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione

C25H32N2O4 — CID 91389719

IUPAC6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc[nH]c3C)C(=O)O2)ccc1O
InChIInChI=1S/C25H32N2O4/c1-3-18-12-17(8-9-22(18)28)10-11-25(19-6-4-5-7-19)14-23(29)20(24(30)31-25)13-21-16(2)26-15-27-21/h8-9,12,15,19-20,28H,3-7,10-11,13-14H2,1-2H3,(H,26,27)
InChIKeyWIYRCBDNKGPPKN-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.22
Rot. Bonds7

About 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione (PubChem CID 91389719) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione
PubChem CID91389719
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc[nH]c3C)C(=O)O2)ccc1O
InChIInChI=1S/C25H32N2O4/c1-3-18-12-17(8-9-22(18)28)10-11-25(19-6-4-5-7-19)14-23(29)20(24(30)31-25)13-21-16(2)26-15-27-21/h8-9,12,15,19-20,28H,3-7,10-11,13-14H2,1-2H3,(H,26,27)
InChIKeyWIYRCBDNKGPPKN-UHFFFAOYSA-N
XLogP4.22
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione (CID 91389719) is 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc[nH]c3C)C(=O)O2)ccc1O.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione?
The InChIKey is WIYRCBDNKGPPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-18-12-17(8-9-22(18)28)10-11-25(19-6-4-5-7-19)14-23(29)20(24(30)31-25)13-21-16(2)26-15-27-21/h8-9,12,15,19-20,28H,3-7,10-11,13-14H2,1-2H3,(H,26,27).
What are the key properties of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione has a molecular weight of 424.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91389719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).