tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate

C21H21N3O4 — CID 162670501

IUPACtert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1/C(O)=C/c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)24-14-9-5-4-8-13(14)18(25)12-17-19(26)23-16-11-7-6-10-15(16)22-17/h4-12,25H,1-3H3,(H,23,26)(H,24,27)/b18-12-
InChIKeyXLUQXQHQBYPIMZ-PDGQHHTCSA-N
MW379.42 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate

tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate (PubChem CID 162670501) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate
PubChem CID162670501
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nametert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1/C(O)=C/c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)24-14-9-5-4-8-13(14)18(25)12-17-19(26)23-16-11-7-6-10-15(16)22-17/h4-12,25H,1-3H3,(H,23,26)(H,24,27)/b18-12-
InChIKeyXLUQXQHQBYPIMZ-PDGQHHTCSA-N
XLogP4.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one
CID 702935
3-[(Z)-2-hydroxy-2-(4-hydroxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 135713003
tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate
CID 146022175
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
3-[(Z)-2-hydroxy-2-naphthalen-2-ylethenyl]-1H-quinoxalin-2-one
CID 135612995
tert-butyl N-[2-[(6-methyl-1H-benzimidazol-2-yl)amino]phenyl]carbamate
CID 169489442
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate
CID 140843192
tert-butyl N-(2-oxo-1H-quinolin-5-yl)carbamate
CID 69185299
3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide
CID 135541452
tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate
CID 135491912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate (CID 162670501) is tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1/C(O)=C/c1nc2ccccc2[nH]c1=O.
What is the InChIKey of tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate?
The InChIKey is XLUQXQHQBYPIMZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)24-14-9-5-4-8-13(14)18(25)12-17-19(26)23-16-11-7-6-10-15(16)22-17/h4-12,25H,1-3H3,(H,23,26)(H,24,27)/b18-12-.
What are the key properties of tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate?
tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate has a molecular weight of 379.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 162670501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).