4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid

C19H23N3O4 — CID 174365926

IUPAC4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid
SMILESCNC1=C(NC)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(NC)C1=O
InChIInChI=1S/C19H23N3O4/c1-20-15-14(18(25)16(21-2)17(22-3)19(15)26)12(9-10-13(23)24)11-7-5-4-6-8-11/h4-8,12,20-22H,9-10H2,1-3H3,(H,23,24)
InChIKeyYEUUMHKHEXJUOX-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.91
Rot. Bonds8

About 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid

4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid (PubChem CID 174365926) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid
PubChem CID174365926
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid
SMILESCNC1=C(NC)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(NC)C1=O
InChIInChI=1S/C19H23N3O4/c1-20-15-14(18(25)16(21-2)17(22-3)19(15)26)12(9-10-13(23)24)11-7-5-4-6-8-11/h4-8,12,20-22H,9-10H2,1-3H3,(H,23,24)
InChIKeyYEUUMHKHEXJUOX-UHFFFAOYSA-N
XLogP0.91
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid?
The IUPAC name of 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid (CID 174365926) is 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid.
What is the SMILES notation for 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid?
The canonical SMILES for 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid is CNC1=C(NC)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(NC)C1=O.
What is the InChIKey of 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid?
The InChIKey is YEUUMHKHEXJUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-20-15-14(18(25)16(21-2)17(22-3)19(15)26)12(9-10-13(23)24)11-7-5-4-6-8-11/h4-8,12,20-22H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid?
4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid has a molecular weight of 357.41 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid is sourced from PubChem (CID 174365926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).