[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate

C23H21NO5 — CID 1123360

IUPAC[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H21NO5/c1-13(25)29-23-19(27-2)10-15(11-20(23)28-3)18-12-21(26)24-22-16-7-5-4-6-14(16)8-9-17(18)22/h4-11,18H,12H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyZOBXPHFAPGPQNJ-SFHVURJKSA-N
MW391.42 g/mol
LogP4.26
Rot. Bonds4

About [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate

[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate (PubChem CID 1123360) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate
PubChem CID1123360
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H21NO5/c1-13(25)29-23-19(27-2)10-15(11-20(23)28-3)18-12-21(26)24-22-16-7-5-4-6-14(16)8-9-17(18)22/h4-11,18H,12H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyZOBXPHFAPGPQNJ-SFHVURJKSA-N
XLogP4.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2882925
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 1117589
methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate
CID 803008
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 721560
4-(3-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2992745
4-naphthalen-2-yl-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2879509
ethane;4-(5-ethoxy-2-methoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 143519859
4-(3-iodophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 633987
4-(3-phenoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 3115454
(4S)-4-(4-phenylphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 1268646
(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 673087
4-naphthalen-1-yl-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064826

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate (CID 1123360) is [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate is COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate?
The InChIKey is ZOBXPHFAPGPQNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21NO5/c1-13(25)29-23-19(27-2)10-15(11-20(23)28-3)18-12-21(26)24-22-16-7-5-4-6-14(16)8-9-17(18)22/h4-11,18H,12H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate?
[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate has a molecular weight of 391.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate is sourced from PubChem (CID 1123360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).