tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate

C25H23Cl2N3O4 — CID 141309045

IUPACtert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C25H23Cl2N3O4/c1-25(2,3)34-24(32)30-13-12-29(19-6-4-5-7-20(19)30)23(31)17-15-28-11-10-21(17)33-22-14-16(26)8-9-18(22)27/h4-11,14-15H,12-13H2,1-3H3
InChIKeyRPPGWYVIJRBPFL-UHFFFAOYSA-N
MW500.38 g/mol
LogP6.58
Rot. Bonds3

About tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 141309045) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID141309045
Molecular FormulaC25H23Cl2N3O4
Molecular Weight500.38 g/mol
Exact Mass499.11
IUPAC Nametert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C25H23Cl2N3O4/c1-25(2,3)34-24(32)30-13-12-29(19-6-4-5-7-20(19)30)23(31)17-15-28-11-10-21(17)33-22-14-16(26)8-9-18(22)27/h4-11,14-15H,12-13H2,1-3H3
InChIKeyRPPGWYVIJRBPFL-UHFFFAOYSA-N
XLogP6.58
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-ethyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 71459275
[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)methanone
CID 71461055
(6-chloro-4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,5-dichlorophenoxy)-3-pyridinyl]methanone
CID 53311952
tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 174777925
[2-(2,5-dichlorophenoxy)-5-fluoro-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 59294494
[3-(2,5-dichlorophenoxy)-4-pyridinyl]-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46195706
ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate
CID 90644459
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46194296
[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 162700769
methyl 3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-4-methylbenzoate
CID 156705084
(3-chloro-4-pyridinyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 66484542
[4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
CID 118020996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 141309045) is tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21.
What is the InChIKey of tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is RPPGWYVIJRBPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4/c1-25(2,3)34-24(32)30-13-12-29(19-6-4-5-7-20(19)30)23(31)17-15-28-11-10-21(17)33-22-14-16(26)8-9-18(22)27/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 500.38 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,5-dichlorophenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 141309045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).