(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate

C26H18ClN3O4 — CID 40783456

IUPAC(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1ccc2cc(COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)c(Cl)nc2c1
InChIInChI=1S/C26H18ClN3O4/c1-33-19-12-11-16-13-17(24(27)28-22(16)14-19)15-34-26(32)23-20-9-5-6-10-21(20)25(31)30(29-23)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyYGNSLWYUZPFMBM-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.95
Rot. Bonds5

About (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate

(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 40783456) has the molecular formula C26H18ClN3O4 and a molecular weight of 471.90 g/mol. Its IUPAC name is (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID40783456
Molecular FormulaC26H18ClN3O4
Molecular Weight471.90 g/mol
Exact Mass471.10
IUPAC Name(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1ccc2cc(COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)c(Cl)nc2c1
InChIInChI=1S/C26H18ClN3O4/c1-33-19-12-11-16-13-17(24(27)28-22(16)14-19)15-34-26(32)23-20-9-5-6-10-21(20)25(31)30(29-23)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyYGNSLWYUZPFMBM-UHFFFAOYSA-N
XLogP4.95
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 32759626
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42964720
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40776710
(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 16537404
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46696668

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate (CID 40783456) is (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate is COc1ccc2cc(COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is YGNSLWYUZPFMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O4/c1-33-19-12-11-16-13-17(24(27)28-22(16)14-19)15-34-26(32)23-20-9-5-6-10-21(20)25(31)30(29-23)18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 471.90 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 40783456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).