1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C19H21ClN2O3 — CID 144846732

IUPAC1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(C(O)COc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C19H21ClN2O3/c1-13-11-21(17-5-3-4-6-18(17)22(13)14(2)23)19(24)12-25-16-9-7-15(20)8-10-16/h3-10,13,19,24H,11-12H2,1-2H3/t13-,19?/m0/s1
InChIKeyIOGOMYCONLVISQ-YTJLLHSVSA-N
MW360.84 g/mol
LogP3.30
Rot. Bonds4

About 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 144846732) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID144846732
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(C(O)COc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C19H21ClN2O3/c1-13-11-21(17-5-3-4-6-18(17)22(13)14(2)23)19(24)12-25-16-9-7-15(20)8-10-16/h3-10,13,19,24H,11-12H2,1-2H3/t13-,19?/m0/s1
InChIKeyIOGOMYCONLVISQ-YTJLLHSVSA-N
XLogP3.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 144846732) is 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccccc2N(C(O)COc2ccc(Cl)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is IOGOMYCONLVISQ-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-13-11-21(17-5-3-4-6-18(17)22(13)14(2)23)19(24)12-25-16-9-7-15(20)8-10-16/h3-10,13,19,24H,11-12H2,1-2H3/t13-,19?/m0/s1.
What are the key properties of 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 360.84 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-(4-chlorophenoxy)-1-hydroxyethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 144846732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).