(2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate

C19H16ClFN2O2 — CID 16617613

IUPAC(2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate
SMILESCc1ccc2cc(COC(=O)c3ccc(F)cc3N)c(Cl)nc2c1C
InChIInChI=1S/C19H16ClFN2O2/c1-10-3-4-12-7-13(18(20)23-17(12)11(10)2)9-25-19(24)15-6-5-14(21)8-16(15)22/h3-8H,9,22H2,1-2H3
InChIKeyMLGUQQSDJOJFAW-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.58
Rot. Bonds3

About (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate

(2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate (PubChem CID 16617613) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate
PubChem CID16617613
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name(2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate
SMILESCc1ccc2cc(COC(=O)c3ccc(F)cc3N)c(Cl)nc2c1C
InChIInChI=1S/C19H16ClFN2O2/c1-10-3-4-12-7-13(18(20)23-17(12)11(10)2)9-25-19(24)15-6-5-14(21)8-16(15)22/h3-8H,9,22H2,1-2H3
InChIKeyMLGUQQSDJOJFAW-UHFFFAOYSA-N
XLogP4.58
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate?
The IUPAC name of (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate (CID 16617613) is (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate is Cc1ccc2cc(COC(=O)c3ccc(F)cc3N)c(Cl)nc2c1C.
What is the InChIKey of (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate?
The InChIKey is MLGUQQSDJOJFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2/c1-10-3-4-12-7-13(18(20)23-17(12)11(10)2)9-25-19(24)15-6-5-14(21)8-16(15)22/h3-8H,9,22H2,1-2H3.
What are the key properties of (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate?
(2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate has a molecular weight of 358.80 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7,8-dimethylquinolin-3-yl)methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 16617613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).