(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate

C22H22ClNO4 — CID 16501037

IUPAC(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCc2cc3ccc(C)cc3nc2Cl)ccc1OC(C)C
InChIInChI=1S/C22H22ClNO4/c1-13(2)28-19-8-7-16(11-20(19)26-4)22(25)27-12-17-10-15-6-5-14(3)9-18(15)24-21(17)23/h5-11,13H,12H2,1-4H3
InChIKeyRYSLAYAQFLEYDB-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.35
Rot. Bonds6

About (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate

(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501037) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501037
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCc2cc3ccc(C)cc3nc2Cl)ccc1OC(C)C
InChIInChI=1S/C22H22ClNO4/c1-13(2)28-19-8-7-16(11-20(19)26-4)22(25)27-12-17-10-15-6-5-14(3)9-18(15)24-21(17)23/h5-11,13H,12H2,1-4H3
InChIKeyRYSLAYAQFLEYDB-UHFFFAOYSA-N
XLogP5.35
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate 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-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
CID 2492029
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501118
(5-chlorothiadiazol-4-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 46618378
2-ethoxyethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 78788742
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 32759626
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 7628172
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578291
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501312
(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788
3-methoxy-N'-(3-methylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 26655769
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
CID 30467920

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate (CID 16501037) is (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCc2cc3ccc(C)cc3nc2Cl)ccc1OC(C)C.
What is the InChIKey of (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is RYSLAYAQFLEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-13(2)28-19-8-7-16(11-20(19)26-4)22(25)27-12-17-10-15-6-5-14(3)9-18(15)24-21(17)23/h5-11,13H,12H2,1-4H3.
What are the key properties of (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate?
(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 399.87 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).