4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile

C20H15N3O5 — CID 44580550

IUPAC4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C20H15N3O5/c21-12-14-3-7-16(8-4-14)28-10-9-27-15-5-1-13(2-6-15)11-17-18(24)22-20(26)23-19(17)25/h1-8,11H,9-10H2,(H2,22,23,24,25,26)
InChIKeyMNCKLTMXSGWKTH-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.77
Rot. Bonds6

About 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile

4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile (PubChem CID 44580550) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile
PubChem CID44580550
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C20H15N3O5/c21-12-14-3-7-16(8-4-14)28-10-9-27-15-5-1-13(2-6-15)11-17-18(24)22-20(26)23-19(17)25/h1-8,11H,9-10H2,(H2,22,23,24,25,26)
InChIKeyMNCKLTMXSGWKTH-UHFFFAOYSA-N
XLogP1.77
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile (CID 44580550) is 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile is N#Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile?
The InChIKey is MNCKLTMXSGWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c21-12-14-3-7-16(8-4-14)28-10-9-27-15-5-1-13(2-6-15)11-17-18(24)22-20(26)23-19(17)25/h1-8,11H,9-10H2,(H2,22,23,24,25,26).
What are the key properties of 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile?
4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile has a molecular weight of 377.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 44580550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).