4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

C21H22N2O2 — CID 52561683

IUPAC4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)16-11-8-15(9-12-16)10-13-20(25)23-14-19(24)22-17-6-4-5-7-18(17)23/h4-13H,14H2,1-3H3,(H,22,24)/b13-10+
InChIKeyBHKHSKVFHNDQNJ-JLHYYAGUSA-N
MW334.42 g/mol
LogP3.98
Rot. Bonds2

About 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 52561683) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID52561683
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)16-11-8-15(9-12-16)10-13-20(25)23-14-19(24)22-17-6-4-5-7-18(17)23/h4-13H,14H2,1-3H3,(H,22,24)/b13-10+
InChIKeyBHKHSKVFHNDQNJ-JLHYYAGUSA-N
XLogP3.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2547943
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 51166272
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355456
4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2579481
4-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 26860691
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4035522
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 3407741
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 61148811
4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 17456605
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
4-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
(E)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-3-phenylprop-2-enamide
CID 55750852

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (CID 52561683) is 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is CC(C)(C)c1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is BHKHSKVFHNDQNJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)16-11-8-15(9-12-16)10-13-20(25)23-14-19(24)22-17-6-4-5-7-18(17)23/h4-13H,14H2,1-3H3,(H,22,24)/b13-10+.
What are the key properties of 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 52561683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).