3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C18H24N2O4 — CID 4742943

IUPAC3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(O)cc2)C1C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-10-14(16(22)24-11(2)18(3,4)5)15(20-17(23)19-10)12-6-8-13(21)9-7-12/h6-9,11,14-15,21H,1H2,2-5H3,(H2,19,20,23)
InChIKeyKEIKELOBYUYHFG-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.85
Rot. Bonds3

About 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 4742943) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID4742943
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(O)cc2)C1C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-10-14(16(22)24-11(2)18(3,4)5)15(20-17(23)19-10)12-6-8-13(21)9-7-12/h6-9,11,14-15,21H,1H2,2-5H3,(H2,19,20,23)
InChIKeyKEIKELOBYUYHFG-UHFFFAOYSA-N
XLogP2.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025
cyclohexyl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4172548
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 781687
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4138955
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2053245
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170179
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
methyl (4S,5R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2404888
(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415741

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 4742943) is 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(O)cc2)C1C(=O)OC(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is KEIKELOBYUYHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10-14(16(22)24-11(2)18(3,4)5)15(20-17(23)19-10)12-6-8-13(21)9-7-12/h6-9,11,14-15,21H,1H2,2-5H3,(H2,19,20,23).
What are the key properties of 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4742943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).