(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one

C28H18N4O2 — CID 90671753

IUPAC(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nccnc2c1)c1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1
InChIInChI=1S/C28H18N4O2/c33-27(11-3-19-1-9-23-25(17-19)31-15-13-29-23)21-5-7-22(8-6-21)28(34)12-4-20-2-10-24-26(18-20)32-16-14-30-24/h1-18H/b11-3+,12-4+
InChIKeyKDHNWJMAWCLRMR-HMMKTVFPSA-N
MW442.48 g/mol
LogP5.37
Rot. Bonds6

About (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one

(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 90671753) has the molecular formula C28H18N4O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one
PubChem CID90671753
Molecular FormulaC28H18N4O2
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC Name(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nccnc2c1)c1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1
InChIInChI=1S/C28H18N4O2/c33-27(11-3-19-1-9-23-25(17-19)31-15-13-29-23)21-5-7-22(8-6-21)28(34)12-4-20-2-10-24-26(18-20)32-16-14-30-24/h1-18H/b11-3+,12-4+
InChIKeyKDHNWJMAWCLRMR-HMMKTVFPSA-N
XLogP5.37
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one (CID 90671753) is (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc2nccnc2c1)c1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1.
What is the InChIKey of (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one?
The InChIKey is KDHNWJMAWCLRMR-HMMKTVFPSA-N. The full InChI is InChI=1S/C28H18N4O2/c33-27(11-3-19-1-9-23-25(17-19)31-15-13-29-23)21-5-7-22(8-6-21)28(34)12-4-20-2-10-24-26(18-20)32-16-14-30-24/h1-18H/b11-3+,12-4+.
What are the key properties of (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one?
(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 442.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 90671753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).