5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione

C27H23N5O7 — CID 10174798

IUPAC5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione
SMILESCCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccncc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C27H23N5O7/c1-2-36-16-13-27(24(33)30-26(35)31-25(27)34)38-21-9-7-20(8-10-21)37-19-5-3-18(4-6-19)23-29-22(32-39-23)17-11-14-28-15-12-17/h3-12,14-15H,2,13,16H2,1H3,(H2,30,31,33,34,35)
InChIKeyQKSNNIINMGAXNH-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.50
Rot. Bonds10

About 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione

5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione (PubChem CID 10174798) has the molecular formula C27H23N5O7 and a molecular weight of 529.51 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione
PubChem CID10174798
Molecular FormulaC27H23N5O7
Molecular Weight529.51 g/mol
Exact Mass529.16
IUPAC Name5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione
SMILESCCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccncc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C27H23N5O7/c1-2-36-16-13-27(24(33)30-26(35)31-25(27)34)38-21-9-7-20(8-10-21)37-19-5-3-18(4-6-19)23-29-22(32-39-23)17-11-14-28-15-12-17/h3-12,14-15H,2,13,16H2,1H3,(H2,30,31,33,34,35)
InChIKeyQKSNNIINMGAXNH-UHFFFAOYSA-N
XLogP3.50
TPSA154.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione (CID 10174798) is 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione is CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccncc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?
The InChIKey is QKSNNIINMGAXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O7/c1-2-36-16-13-27(24(33)30-26(35)31-25(27)34)38-21-9-7-20(8-10-21)37-19-5-3-18(4-6-19)23-29-22(32-39-23)17-11-14-28-15-12-17/h3-12,14-15H,2,13,16H2,1H3,(H2,30,31,33,34,35).
What are the key properties of 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?
5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione has a molecular weight of 529.51 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-5-[4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 10174798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).