5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C28H26N2O3 — CID 52936341

IUPAC5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1C=C1C(=O)N(CCc2ccccc2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C28H26N2O3/c1-21-10-8-9-15-24(21)20-25-26(31)29(18-16-22-11-4-2-5-12-22)28(33)30(27(25)32)19-17-23-13-6-3-7-14-23/h2-15,20H,16-19H2,1H3
InChIKeyIVRBQQSJWVXPQP-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.65
Rot. Bonds7

About 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione

5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52936341) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52936341
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1C=C1C(=O)N(CCc2ccccc2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C28H26N2O3/c1-21-10-8-9-15-24(21)20-25-26(31)29(18-16-22-11-4-2-5-12-22)28(33)30(27(25)32)19-17-23-13-6-3-7-14-23/h2-15,20H,16-19H2,1H3
InChIKeyIVRBQQSJWVXPQP-UHFFFAOYSA-N
XLogP4.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 52936341) is 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione is Cc1ccccc1C=C1C(=O)N(CCc2ccccc2)C(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IVRBQQSJWVXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-21-10-8-9-15-24(21)20-25-26(31)29(18-16-22-11-4-2-5-12-22)28(33)30(27(25)32)19-17-23-13-6-3-7-14-23/h2-15,20H,16-19H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 438.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52936341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).