(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate

C21H18ClNO5 — CID 30467920

IUPAC(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
SMILESCOc1ccc2cc(COC(=O)COc3ccc(C(C)=O)cc3)c(Cl)nc2c1
InChIInChI=1S/C21H18ClNO5/c1-13(24)14-3-6-17(7-4-14)27-12-20(25)28-11-16-9-15-5-8-18(26-2)10-19(15)23-21(16)22/h3-10H,11-12H2,1-2H3
InChIKeyJZVUKWBPTVDBSQ-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.22
Rot. Bonds7

About (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate

(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate (PubChem CID 30467920) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
PubChem CID30467920
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
SMILESCOc1ccc2cc(COC(=O)COc3ccc(C(C)=O)cc3)c(Cl)nc2c1
InChIInChI=1S/C21H18ClNO5/c1-13(24)14-3-6-17(7-4-14)27-12-20(25)28-11-16-9-15-5-8-18(26-2)10-19(15)23-21(16)22/h3-10H,11-12H2,1-2H3
InChIKeyJZVUKWBPTVDBSQ-UHFFFAOYSA-N
XLogP4.22
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
CID 9458328
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 32759626
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530063
(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 16537404
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 16513072
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889394
2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
CID 66234728
2-chloro-3-(cyclohexyloxymethyl)-7-methoxyquinoline
CID 60922487
2-chloro-7-methoxy-3-(oxetan-3-yloxymethyl)quinoline
CID 102606175

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate?
The IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate (CID 30467920) is (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate?
The canonical SMILES for (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate is COc1ccc2cc(COC(=O)COc3ccc(C(C)=O)cc3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate?
The InChIKey is JZVUKWBPTVDBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-13(24)14-3-6-17(7-4-14)27-12-20(25)28-11-16-9-15-5-8-18(26-2)10-19(15)23-21(16)22/h3-10H,11-12H2,1-2H3.
What are the key properties of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate?
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate has a molecular weight of 399.83 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 30467920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).