(E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one

C23H18N2O — CID 145210922

IUPAC(E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)C1=CC=C(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C23H18N2O/c26-23(15-10-17-6-2-1-3-7-17)19-13-11-18(12-14-19)22-16-24-20-8-4-5-9-21(20)25-22/h1-11,13,15-16H,12,14H2/b15-10+
InChIKeyICLLGHSLRMVDPQ-XNTDXEJSSA-N
MW338.41 g/mol
LogP5.02
Rot. Bonds4

About (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one

(E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one (PubChem CID 145210922) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one
PubChem CID145210922
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name(E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)C1=CC=C(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C23H18N2O/c26-23(15-10-17-6-2-1-3-7-17)19-13-11-18(12-14-19)22-16-24-20-8-4-5-9-21(20)25-22/h1-11,13,15-16H,12,14H2/b15-10+
InChIKeyICLLGHSLRMVDPQ-XNTDXEJSSA-N
XLogP5.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-quinoxalin-2-ylprop-2-en-1-one
CID 72520418
(4-quinoxalin-2-ylphenyl) (E)-3-phenylprop-2-enoate
CID 1254915
3-phenyl-1-quinazolin-2-ylprop-2-en-1-one
CID 174920996
(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one
CID 59113326
(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
[(1Z)-3-(4-bromocyclohexa-1,3-dien-1-yl)buta-1,3-dienyl]benzene
CID 129162911
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
CID 59113332
3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one (CID 145210922) is (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1)C1=CC=C(c2cnc3ccccc3n2)CC1.
What is the InChIKey of (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The InChIKey is ICLLGHSLRMVDPQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H18N2O/c26-23(15-10-17-6-2-1-3-7-17)19-13-11-18(12-14-19)22-16-24-20-8-4-5-9-21(20)25-22/h1-11,13,15-16H,12,14H2/b15-10+.
What are the key properties of (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
(E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-(4-quinoxalin-2-ylcyclohexa-1,3-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 145210922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).