benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid

C24H29ClN2O4 — CID 91574488

IUPACbenzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid
SMILESCC.CCC(=O)O.CCn1c(=O)c2c(C)onc2c2c(Cl)cccc21.c1ccccc1
InChIInChI=1S/C13H11ClN2O2.C6H6.C3H6O2.C2H6/c1-3-16-9-6-4-5-8(14)11(9)12-10(13(16)17)7(2)18-15-12;1-2-4-6-5-3-1;1-2-3(4)5;1-2/h4-6H,3H2,1-2H3;1-6H;2H2,1H3,(H,4,5);1-2H3
InChIKeyLIWWWDIHZPGDIW-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.32
Rot. Bonds2

About benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid

benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid (PubChem CID 91574488) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid.

Molecular Properties

Compound Namebenzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid
PubChem CID91574488
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Namebenzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid
SMILESCC.CCC(=O)O.CCn1c(=O)c2c(C)onc2c2c(Cl)cccc21.c1ccccc1
InChIInChI=1S/C13H11ClN2O2.C6H6.C3H6O2.C2H6/c1-3-16-9-6-4-5-8(14)11(9)12-10(13(16)17)7(2)18-15-12;1-2-4-6-5-3-1;1-2-3(4)5;1-2/h4-6H,3H2,1-2H3;1-6H;2H2,1H3,(H,4,5);1-2H3
InChIKeyLIWWWDIHZPGDIW-UHFFFAOYSA-N
XLogP6.32
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid?
The IUPAC name of benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid (CID 91574488) is benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid.
What is the SMILES notation for benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid?
The canonical SMILES for benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid is CC.CCC(=O)O.CCn1c(=O)c2c(C)onc2c2c(Cl)cccc21.c1ccccc1.
What is the InChIKey of benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid?
The InChIKey is LIWWWDIHZPGDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2.C6H6.C3H6O2.C2H6/c1-3-16-9-6-4-5-8(14)11(9)12-10(13(16)17)7(2)18-15-12;1-2-4-6-5-3-1;1-2-3(4)5;1-2/h4-6H,3H2,1-2H3;1-6H;2H2,1H3,(H,4,5);1-2H3.
What are the key properties of benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid?
benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid has a molecular weight of 444.96 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid is sourced from PubChem (CID 91574488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).