(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

C21H15ClN2O5 — CID 32759626

IUPAC(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc2cc(COC(=O)c3ccc4c(c3)C(=O)N(C)C4=O)c(Cl)nc2c1
InChIInChI=1S/C21H15ClN2O5/c1-24-19(25)15-6-4-12(8-16(15)20(24)26)21(27)29-10-13-7-11-3-5-14(28-2)9-17(11)23-18(13)22/h3-9H,10H2,1-2H3
InChIKeyUNQCMAVFDPTZIR-UHFFFAOYSA-N
MW410.81 g/mol
LogP3.48
Rot. Bonds4

About (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 32759626) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID32759626
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc2cc(COC(=O)c3ccc4c(c3)C(=O)N(C)C4=O)c(Cl)nc2c1
InChIInChI=1S/C21H15ClN2O5/c1-24-19(25)15-6-4-12(8-16(15)20(24)26)21(27)29-10-13-7-11-3-5-14(28-2)9-17(11)23-18(13)22/h3-9H,10H2,1-2H3
InChIKeyUNQCMAVFDPTZIR-UHFFFAOYSA-N
XLogP3.48
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 27478473
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530063
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
CID 30467920
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578291
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40783456
(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
CID 2492029
3-[(2-chloro-7-methoxyquinolin-3-yl)methyl]imidazolidine-2,4-dione
CID 60624289
(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16577462
(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501037
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178785
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889394
(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 16537404

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 32759626) is (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is COc1ccc2cc(COC(=O)c3ccc4c(c3)C(=O)N(C)C4=O)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UNQCMAVFDPTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c1-24-19(25)15-6-4-12(8-16(15)20(24)26)21(27)29-10-13-7-11-3-5-14(28-2)9-17(11)23-18(13)22/h3-9H,10H2,1-2H3.
What are the key properties of (2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 410.81 g/mol, XLogP of 3.48, 4 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-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 32759626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).