3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione

C25H21FN2O4 — CID 139920373

IUPAC3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCOC(CN(c1ccc(F)cc1)c1cccc(Nc2c(O)c(=O)c2=O)c1)c1ccccc1
InChIInChI=1S/C25H21FN2O4/c1-32-21(16-6-3-2-4-7-16)15-28(19-12-10-17(26)11-13-19)20-9-5-8-18(14-20)27-22-23(29)25(31)24(22)30/h2-14,21,27,29H,15H2,1H3
InChIKeyQOMBZEIVBXRXRS-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.40
Rot. Bonds8

About 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 139920373) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID139920373
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCOC(CN(c1ccc(F)cc1)c1cccc(Nc2c(O)c(=O)c2=O)c1)c1ccccc1
InChIInChI=1S/C25H21FN2O4/c1-32-21(16-6-3-2-4-7-16)15-28(19-12-10-17(26)11-13-19)20-9-5-8-18(14-20)27-22-23(29)25(31)24(22)30/h2-14,21,27,29H,15H2,1H3
InChIKeyQOMBZEIVBXRXRS-UHFFFAOYSA-N
XLogP4.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.40
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-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 139920373) is 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione is COC(CN(c1ccc(F)cc1)c1cccc(Nc2c(O)c(=O)c2=O)c1)c1ccccc1.
What is the InChIKey of 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is QOMBZEIVBXRXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-32-21(16-6-3-2-4-7-16)15-28(19-12-10-17(26)11-13-19)20-9-5-8-18(14-20)27-22-23(29)25(31)24(22)30/h2-14,21,27,29H,15H2,1H3.
What are the key properties of 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 432.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-N-(2-methoxy-2-phenylethyl)anilino)anilino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139920373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).