2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile

C28H19N3O5 — CID 6061470

IUPAC2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C28H19N3O5/c29-15-19-7-1-2-8-20(19)17-36-25-12-11-18-6-3-4-10-22(18)23(25)14-24-26(32)30-28(34)31(27(24)33)16-21-9-5-13-35-21/h1-14H,16-17H2,(H,30,32,34)/b24-14+
InChIKeyMRDMGWHEXMHDAR-ZVHZXABRSA-N
MW477.48 g/mol
LogP4.55
Rot. Bonds6

About 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile

2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile (PubChem CID 6061470) has the molecular formula C28H19N3O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
PubChem CID6061470
Molecular FormulaC28H19N3O5
Molecular Weight477.48 g/mol
Exact Mass477.13
IUPAC Name2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C28H19N3O5/c29-15-19-7-1-2-8-20(19)17-36-25-12-11-18-6-3-4-10-22(18)23(25)14-24-26(32)30-28(34)31(27(24)33)16-21-9-5-13-35-21/h1-14H,16-17H2,(H,30,32,34)/b24-14+
InChIKeyMRDMGWHEXMHDAR-ZVHZXABRSA-N
XLogP4.55
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile (CID 6061470) is 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile is N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O.
What is the InChIKey of 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The InChIKey is MRDMGWHEXMHDAR-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H19N3O5/c29-15-19-7-1-2-8-20(19)17-36-25-12-11-18-6-3-4-10-22(18)23(25)14-24-26(32)30-28(34)31(27(24)33)16-21-9-5-13-35-21/h1-14H,16-17H2,(H,30,32,34)/b24-14+.
What are the key properties of 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?
2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile has a molecular weight of 477.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 6061470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).