[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate

C22H14N2O5 — CID 5131676

IUPAC[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
SMILESO=C1NC(=O)C(=Cc2ccccc2OC(=O)c2cccc3ccccc23)C(=O)N1
InChIInChI=1S/C22H14N2O5/c25-19-17(20(26)24-22(28)23-19)12-14-7-2-4-11-18(14)29-21(27)16-10-5-8-13-6-1-3-9-15(13)16/h1-12H,(H2,23,24,25,26,28)
InChIKeyPRBVXIYCTRNWNL-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.81
Rot. Bonds3

About [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate

[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 5131676) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
PubChem CID5131676
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
SMILESO=C1NC(=O)C(=Cc2ccccc2OC(=O)c2cccc3ccccc23)C(=O)N1
InChIInChI=1S/C22H14N2O5/c25-19-17(20(26)24-22(28)23-19)12-14-7-2-4-11-18(14)29-21(27)16-10-5-8-13-6-1-3-9-15(13)16/h1-12H,(H2,23,24,25,26,28)
InChIKeyPRBVXIYCTRNWNL-UHFFFAOYSA-N
XLogP2.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate (CID 5131676) is [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate is O=C1NC(=O)C(=Cc2ccccc2OC(=O)c2cccc3ccccc23)C(=O)N1.
What is the InChIKey of [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is PRBVXIYCTRNWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-19-17(20(26)24-22(28)23-19)12-14-7-2-4-11-18(14)29-21(27)16-10-5-8-13-6-1-3-9-15(13)16/h1-12H,(H2,23,24,25,26,28).
What are the key properties of [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?
[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 5131676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).