5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione

C28H23FN4O6 — CID 10196278

IUPAC5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCOCCC1(Oc2ccc(Oc3ccc(-c4ccn(-c5cccc(F)c5)n4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C28H23FN4O6/c1-37-16-14-28(25(34)30-27(36)31-26(28)35)39-23-11-9-22(10-12-23)38-21-7-5-18(6-8-21)24-13-15-33(32-24)20-4-2-3-19(29)17-20/h2-13,15,17H,14,16H2,1H3,(H2,30,31,34,35,36)
InChIKeyXIPZOBAQZDAIMU-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.99
Rot. Bonds9

About 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione

5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 10196278) has the molecular formula C28H23FN4O6 and a molecular weight of 530.51 g/mol. Its IUPAC name is 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione
PubChem CID10196278
Molecular FormulaC28H23FN4O6
Molecular Weight530.51 g/mol
Exact Mass530.16
IUPAC Name5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCOCCC1(Oc2ccc(Oc3ccc(-c4ccn(-c5cccc(F)c5)n4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C28H23FN4O6/c1-37-16-14-28(25(34)30-27(36)31-26(28)35)39-23-11-9-22(10-12-23)38-21-7-5-18(6-8-21)24-13-15-33(32-24)20-4-2-3-19(29)17-20/h2-13,15,17H,14,16H2,1H3,(H2,30,31,34,35,36)
InChIKeyXIPZOBAQZDAIMU-UHFFFAOYSA-N
XLogP3.99
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione (CID 10196278) is 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione is COCCC1(Oc2ccc(Oc3ccc(-c4ccn(-c5cccc(F)c5)n4)cc3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XIPZOBAQZDAIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O6/c1-37-16-14-28(25(34)30-27(36)31-26(28)35)39-23-11-9-22(10-12-23)38-21-7-5-18(6-8-21)24-13-15-33(32-24)20-4-2-3-19(29)17-20/h2-13,15,17H,14,16H2,1H3,(H2,30,31,34,35,36).
What are the key properties of 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 530.51 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1-(3-fluorophenyl)pyrazol-3-yl]phenoxy]phenoxy]-5-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 10196278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).