(5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C21H17ClN2O4 — CID 126237272

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C21H17ClN2O4/c1-13-17(22)7-4-8-18(13)24-20(26)16(19(25)23-21(24)27)6-3-5-14-9-11-15(28-2)12-10-14/h3-12H,1-2H3,(H,23,25,27)/b5-3+,16-6+
InChIKeyBFLMVVLAMMBMLQ-XPNFCJTCSA-N
MW396.83 g/mol
LogP3.88
Rot. Bonds4

About (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126237272) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126237272
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C21H17ClN2O4/c1-13-17(22)7-4-8-18(13)24-20(26)16(19(25)23-21(24)27)6-3-5-14-9-11-15(28-2)12-10-14/h3-12H,1-2H3,(H,23,25,27)/b5-3+,16-6+
InChIKeyBFLMVVLAMMBMLQ-XPNFCJTCSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574310
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245922
(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100760
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 59072178
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126249449
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
(5Z)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2190811
5-cinnamylidene-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 917325
(5Z)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2301032
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245507

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 126237272) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(/C=C/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BFLMVVLAMMBMLQ-XPNFCJTCSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-13-17(22)7-4-8-18(13)24-20(26)16(19(25)23-21(24)27)6-3-5-14-9-11-15(28-2)12-10-14/h3-12H,1-2H3,(H,23,25,27)/b5-3+,16-6+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 396.83 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126237272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).