[(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate

C25H30N4O5 — CID 69293725

IUPAC[(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(NC)C(=O)OC(/C=C/c1ccc(N)cc1)C(=O)OC/C=C/c1ccc(N)cc1
InChIInChI=1S/C25H30N4O5/c1-28-21(16-23(30)29-2)24(31)34-22(14-9-18-7-12-20(27)13-8-18)25(32)33-15-3-4-17-5-10-19(26)11-6-17/h3-14,21-22,28H,15-16,26-27H2,1-2H3,(H,29,30)/b4-3+,14-9+
InChIKeyDPBWYDZVWVSEGI-LDKZCNOQSA-N
MW466.54 g/mol
LogP1.76
Rot. Bonds11

About [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate

[(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate (PubChem CID 69293725) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate
PubChem CID69293725
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name[(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(NC)C(=O)OC(/C=C/c1ccc(N)cc1)C(=O)OC/C=C/c1ccc(N)cc1
InChIInChI=1S/C25H30N4O5/c1-28-21(16-23(30)29-2)24(31)34-22(14-9-18-7-12-20(27)13-8-18)25(32)33-15-3-4-17-5-10-19(26)11-6-17/h3-14,21-22,28H,15-16,26-27H2,1-2H3,(H,29,30)/b4-3+,14-9+
InChIKeyDPBWYDZVWVSEGI-LDKZCNOQSA-N
XLogP1.76
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate?
The IUPAC name of [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate (CID 69293725) is [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate?
The canonical SMILES for [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate is CNC(=O)CC(NC)C(=O)OC(/C=C/c1ccc(N)cc1)C(=O)OC/C=C/c1ccc(N)cc1.
What is the InChIKey of [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate?
The InChIKey is DPBWYDZVWVSEGI-LDKZCNOQSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-28-21(16-23(30)29-2)24(31)34-22(14-9-18-7-12-20(27)13-8-18)25(32)33-15-3-4-17-5-10-19(26)11-6-17/h3-14,21-22,28H,15-16,26-27H2,1-2H3,(H,29,30)/b4-3+,14-9+.
What are the key properties of [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate?
[(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate has a molecular weight of 466.54 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-aminophenyl)-1-[(E)-3-(4-aminophenyl)prop-2-enoxy]-1-oxobut-3-en-2-yl] 2,4-bis(methylamino)-4-oxobutanoate is sourced from PubChem (CID 69293725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).