ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione

C20H22N2O4 — CID 177025674

IUPACethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione
SMILESCC.CC1C=CC=C(Oc2ccc(C3C(=O)NC(=O)NC3=O)cc2)C=C1
InChIInChI=1S/C18H16N2O4.C2H6/c1-11-3-2-4-13(8-5-11)24-14-9-6-12(7-10-14)15-16(21)19-18(23)20-17(15)22;1-2/h2-11,15H,1H3,(H2,19,20,21,22,23);1-2H3
InChIKeyXUXOQKWNKJGEIQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.19
Rot. Bonds3

About ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione

ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 177025674) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Nameethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione
PubChem CID177025674
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione
SMILESCC.CC1C=CC=C(Oc2ccc(C3C(=O)NC(=O)NC3=O)cc2)C=C1
InChIInChI=1S/C18H16N2O4.C2H6/c1-11-3-2-4-13(8-5-11)24-14-9-6-12(7-10-14)15-16(21)19-18(23)20-17(15)22;1-2/h2-11,15H,1H3,(H2,19,20,21,22,23);1-2H3
InChIKeyXUXOQKWNKJGEIQ-UHFFFAOYSA-N
XLogP3.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 140521253
1-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 141055263
1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one
CID 123619830
5-[2-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
CID 134952976
(2R,3R)-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1H-pyridin-6-one
CID 10330960
ethyl 6-ethyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845643
(5S)-5-(4-ethoxyphenyl)imidazolidine-2,4-dione
CID 708719
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598766
5-[4-(4-chlorophenoxy)phenyl]-1,3-thiazolidine-2,4-dione
CID 87796180
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
4-(4-hydroxyphenyl)pyrrolidine-2,3,5-trione
CID 91446526

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione (CID 177025674) is ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione is CC.CC1C=CC=C(Oc2ccc(C3C(=O)NC(=O)NC3=O)cc2)C=C1.
What is the InChIKey of ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XUXOQKWNKJGEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.C2H6/c1-11-3-2-4-13(8-5-11)24-14-9-6-12(7-10-14)15-16(21)19-18(23)20-17(15)22;1-2/h2-11,15H,1H3,(H2,19,20,21,22,23);1-2H3.
What are the key properties of ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione?
ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 354.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 177025674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).