3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C22H16ClN3O3 — CID 23132428

IUPAC3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(Oc3ccc(Cl)cc3)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C22H16ClN3O3/c23-15-3-7-18(8-4-15)29-17-5-1-14(2-6-17)13-25-19-20(22(28)21(19)27)26-16-9-11-24-12-10-16/h1-12,25H,13H2,(H,24,26)
InChIKeyDNGMVHIEUJMGJR-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.48
Rot. Bonds7

About 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 23132428) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID23132428
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(Oc3ccc(Cl)cc3)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C22H16ClN3O3/c23-15-3-7-18(8-4-15)29-17-5-1-14(2-6-17)13-25-19-20(22(28)21(19)27)26-16-9-11-24-12-10-16/h1-12,25H,13H2,(H,24,26)
InChIKeyDNGMVHIEUJMGJR-UHFFFAOYSA-N
XLogP4.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 23132428) is 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(Oc3ccc(Cl)cc3)cc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DNGMVHIEUJMGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-15-3-7-18(8-4-15)29-17-5-1-14(2-6-17)13-25-19-20(22(28)21(19)27)26-16-9-11-24-12-10-16/h1-12,25H,13H2,(H,24,26).
What are the key properties of 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 405.84 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).