N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide

C25H22ClN3O3 — CID 59826497

IUPACN-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3cnc4ccc(C)c(C)c4n3)c2)c1
InChIInChI=1S/C25H22ClN3O3/c1-14-5-8-22-24(15(14)2)29-23(13-27-22)20-11-17(6-7-21(20)26)28-25(30)16-9-18(31-3)12-19(10-16)32-4/h5-13H,1-4H3,(H,28,30)
InChIKeyKIFJDHMNXFNADQ-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.84
Rot. Bonds5

About N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide

N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide (PubChem CID 59826497) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide
PubChem CID59826497
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC NameN-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3cnc4ccc(C)c(C)c4n3)c2)c1
InChIInChI=1S/C25H22ClN3O3/c1-14-5-8-22-24(15(14)2)29-23(13-27-22)20-11-17(6-7-21(20)26)28-25(30)16-9-18(31-3)12-19(10-16)32-4/h5-13H,1-4H3,(H,28,30)
InChIKeyKIFJDHMNXFNADQ-UHFFFAOYSA-N
XLogP5.84
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide (CID 59826497) is N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3cnc4ccc(C)c(C)c4n3)c2)c1.
What is the InChIKey of N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide?
The InChIKey is KIFJDHMNXFNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-14-5-8-22-24(15(14)2)29-23(13-27-22)20-11-17(6-7-21(20)26)28-25(30)16-9-18(31-3)12-19(10-16)32-4/h5-13H,1-4H3,(H,28,30).
What are the key properties of N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide?
N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide has a molecular weight of 447.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(7,8-dimethylquinoxalin-2-yl)phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 59826497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).