(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C21H17FN2O4 — CID 2203945

IUPAC(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O
InChIInChI=1S/C21H17FN2O4/c1-2-11-24-20(26)17(19(25)23-21(24)27)12-14-7-9-16(10-8-14)28-13-15-5-3-4-6-18(15)22/h2-10,12H,1,11,13H2,(H,23,25,27)/b17-12-
InChIKeyNUUKFQABDGDDIR-ATVHPVEESA-N
MW380.38 g/mol
LogP3.05
Rot. Bonds6

About (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 2203945) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID2203945
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O
InChIInChI=1S/C21H17FN2O4/c1-2-11-24-20(26)17(19(25)23-21(24)27)12-14-7-9-16(10-8-14)28-13-15-5-3-4-6-18(15)22/h2-10,12H,1,11,13H2,(H,23,25,27)/b17-12-
InChIKeyNUUKFQABDGDDIR-ATVHPVEESA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.05
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': 'isolated_alkene', '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)-1-(2-fluorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2292141
5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5220602
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1121429
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126133264
3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3634499
(5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126194332
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360111
(5Z)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5415573
5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1401885
(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126051172
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126152278
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 2203945) is (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O.
What is the InChIKey of (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NUUKFQABDGDDIR-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-2-11-24-20(26)17(19(25)23-21(24)27)12-14-7-9-16(10-8-14)28-13-15-5-3-4-6-18(15)22/h2-10,12H,1,11,13H2,(H,23,25,27)/b17-12-.
What are the key properties of (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 380.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).