(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

C24H26N2O5 — CID 126021819

IUPAC(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)Oc1ccc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-17(2)31-20-12-10-18(11-13-20)16-21-22(27)25(14-15-30-3)24(29)26(23(21)28)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3/b21-16-/t17-/m1/s1
InChIKeyZAISGVVHSPORGI-RRMQHPPMSA-N
MW422.48 g/mol
LogP3.89
Rot. Bonds8

About (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126021819) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID126021819
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)Oc1ccc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-17(2)31-20-12-10-18(11-13-20)16-21-22(27)25(14-15-30-3)24(29)26(23(21)28)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3/b21-16-/t17-/m1/s1
InChIKeyZAISGVVHSPORGI-RRMQHPPMSA-N
XLogP3.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521
5-[(4-butan-2-yloxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2929418
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126015342
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 21230196
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40623736
(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126027546
(5Z)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126025920
(5Z)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126022119
ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126015890

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (CID 126021819) is (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is CC[C@@H](C)Oc1ccc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZAISGVVHSPORGI-RRMQHPPMSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-17(2)31-20-12-10-18(11-13-20)16-21-22(27)25(14-15-30-3)24(29)26(23(21)28)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3/b21-16-/t17-/m1/s1.
What are the key properties of (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 422.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126021819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).