(5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C27H23N3O4 — CID 59935269

IUPAC(5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCCCN1/C(=C/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)Oc2ccc3ccccc3c21
InChIInChI=1S/C27H23N3O4/c1-2-3-17-29-23(34-22-15-13-18-9-7-8-12-20(18)24(22)29)16-14-21-25(31)28-27(33)30(26(21)32)19-10-5-4-6-11-19/h4-16H,2-3,17H2,1H3,(H,28,31,33)/b21-14+,23-16-
InChIKeyWZDIOQURGRRTMQ-QWTWGKOPSA-N
MW453.50 g/mol
LogP4.89
Rot. Bonds5

About (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 59935269) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID59935269
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name(5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCCCN1/C(=C/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)Oc2ccc3ccccc3c21
InChIInChI=1S/C27H23N3O4/c1-2-3-17-29-23(34-22-15-13-18-9-7-8-12-20(18)24(22)29)16-14-21-25(31)28-27(33)30(26(21)32)19-10-5-4-6-11-19/h4-16H,2-3,17H2,1H3,(H,28,31,33)/b21-14+,23-16-
InChIKeyWZDIOQURGRRTMQ-QWTWGKOPSA-N
XLogP4.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
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

3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 10009018
5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 75137192
(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 91820818
1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 4264941
1-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3125421
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2304825
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2201966
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 59072178
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6104871
5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3825701

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 59935269) is (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CCCCN1/C(=C/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)Oc2ccc3ccccc3c21.
What is the InChIKey of (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WZDIOQURGRRTMQ-QWTWGKOPSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-2-3-17-29-23(34-22-15-13-18-9-7-8-12-20(18)24(22)29)16-14-21-25(31)28-27(33)30(26(21)32)19-10-5-4-6-11-19/h4-16H,2-3,17H2,1H3,(H,28,31,33)/b21-14+,23-16-.
What are the key properties of (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 453.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59935269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).