3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone

C24H21ClN2O5 — CID 158708197

IUPAC3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone
SMILESCOc1cccc2c(=O)c(C(C)=O)c[nH]c12.COc1cccc2c(Cl)c(C(C)=O)cnc12
InChIInChI=1S/C12H10ClNO2.C12H11NO3/c1-7(15)9-6-14-12-8(11(9)13)4-3-5-10(12)16-2;1-7(14)9-6-13-11-8(12(9)15)4-3-5-10(11)16-2/h3-6H,1-2H3;3-6H,1-2H3,(H,13,15)
InChIKeyIIJRVPMVRSIMPW-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.84
Rot. Bonds4

About 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone

3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone (PubChem CID 158708197) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone.

Molecular Properties

Compound Name3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone
PubChem CID158708197
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone
SMILESCOc1cccc2c(=O)c(C(C)=O)c[nH]c12.COc1cccc2c(Cl)c(C(C)=O)cnc12
InChIInChI=1S/C12H10ClNO2.C12H11NO3/c1-7(15)9-6-14-12-8(11(9)13)4-3-5-10(12)16-2;1-7(14)9-6-13-11-8(12(9)15)4-3-5-10(11)16-2/h3-6H,1-2H3;3-6H,1-2H3,(H,13,15)
InChIKeyIIJRVPMVRSIMPW-UHFFFAOYSA-N
XLogP4.84
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone?
The IUPAC name of 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone (CID 158708197) is 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone.
What is the SMILES notation for 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone?
The canonical SMILES for 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone is COc1cccc2c(=O)c(C(C)=O)c[nH]c12.COc1cccc2c(Cl)c(C(C)=O)cnc12.
What is the InChIKey of 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone?
The InChIKey is IIJRVPMVRSIMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2.C12H11NO3/c1-7(15)9-6-14-12-8(11(9)13)4-3-5-10(12)16-2;1-7(14)9-6-13-11-8(12(9)15)4-3-5-10(11)16-2/h3-6H,1-2H3;3-6H,1-2H3,(H,13,15).
What are the key properties of 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone?
3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone has a molecular weight of 452.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-methoxy-1H-quinolin-4-one;1-(4-chloro-8-methoxyquinolin-3-yl)ethanone is sourced from PubChem (CID 158708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).