(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate

C18H12Cl3NO2 — CID 2492029

IUPAC(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
SMILESCc1ccc2cc(COC(=O)c3cc(Cl)cc(Cl)c3)c(Cl)nc2c1
InChIInChI=1S/C18H12Cl3NO2/c1-10-2-3-11-5-13(17(21)22-16(11)4-10)9-24-18(23)12-6-14(19)8-15(20)7-12/h2-8H,9H2,1H3
InChIKeyGEDKJLPZCCERMX-UHFFFAOYSA-N
MW380.66 g/mol
LogP5.86
Rot. Bonds3

About (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate

(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate (PubChem CID 2492029) has the molecular formula C18H12Cl3NO2 and a molecular weight of 380.66 g/mol. Its IUPAC name is (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
PubChem CID2492029
Molecular FormulaC18H12Cl3NO2
Molecular Weight380.66 g/mol
Exact Mass378.99
IUPAC Name(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
SMILESCc1ccc2cc(COC(=O)c3cc(Cl)cc(Cl)c3)c(Cl)nc2c1
InChIInChI=1S/C18H12Cl3NO2/c1-10-2-3-11-5-13(17(21)22-16(11)4-10)9-24-18(23)12-6-14(19)8-15(20)7-12/h2-8H,9H2,1H3
InChIKeyGEDKJLPZCCERMX-UHFFFAOYSA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501037
2-[(2-chloro-7-methylquinolin-3-yl)methyl-methylamino]acetic acid
CID 43442466
(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate
CID 77060694
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751944
(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8730847
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 32759626
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42985875
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine
CID 43249283
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530063

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate?
The IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate (CID 2492029) is (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate.
What is the SMILES notation for (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate?
The canonical SMILES for (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate is Cc1ccc2cc(COC(=O)c3cc(Cl)cc(Cl)c3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate?
The InChIKey is GEDKJLPZCCERMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3NO2/c1-10-2-3-11-5-13(17(21)22-16(11)4-10)9-24-18(23)12-6-14(19)8-15(20)7-12/h2-8H,9H2,1H3.
What are the key properties of (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate?
(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate has a molecular weight of 380.66 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate is sourced from PubChem (CID 2492029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).