(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone

C27H26N2O2 — CID 15915023

IUPAC(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone
SMILESCCCCC1/C(=C/C(=O)c2ccccc2)Nc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-2-3-17-25-23(19-26(30)20-12-6-4-7-13-20)28-22-16-10-11-18-24(22)29(25)27(31)21-14-8-5-9-15-21/h4-16,18-19,25,28H,2-3,17H2,1H3/b23-19-
InChIKeyUCSRLEXNNCUKQB-NMWGTECJSA-N
MW410.52 g/mol
LogP6.08
Rot. Bonds6

About (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone

(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone (PubChem CID 15915023) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone
PubChem CID15915023
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone
SMILESCCCCC1/C(=C/C(=O)c2ccccc2)Nc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-2-3-17-25-23(19-26(30)20-12-6-4-7-13-20)28-22-16-10-11-18-24(22)29(25)27(31)21-14-8-5-9-15-21/h4-16,18-19,25,28H,2-3,17H2,1H3/b23-19-
InChIKeyUCSRLEXNNCUKQB-NMWGTECJSA-N
XLogP6.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone (CID 15915023) is (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone is CCCCC1/C(=C/C(=O)c2ccccc2)Nc2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone?
The InChIKey is UCSRLEXNNCUKQB-NMWGTECJSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-2-3-17-25-23(19-26(30)20-12-6-4-7-13-20)28-22-16-10-11-18-24(22)29(25)27(31)21-14-8-5-9-15-21/h4-16,18-19,25,28H,2-3,17H2,1H3/b23-19-.
What are the key properties of (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone?
(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone has a molecular weight of 410.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 15915023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).