ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate

C18H15ClFN3O2 — CID 134362760

IUPACethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccnc3c(F)ccc(Cl)c23)c1N
InChIInChI=1S/C18H15ClFN3O2/c1-2-25-18(24)10-4-3-5-14(16(10)21)23-13-8-9-22-17-12(20)7-6-11(19)15(13)17/h3-9H,2,21H2,1H3,(H,22,23)
InChIKeyMEKJTCMKDINIQW-UHFFFAOYSA-N
MW359.79 g/mol
LogP4.53
Rot. Bonds4

About ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate

ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate (PubChem CID 134362760) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate
PubChem CID134362760
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Nameethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccnc3c(F)ccc(Cl)c23)c1N
InChIInChI=1S/C18H15ClFN3O2/c1-2-25-18(24)10-4-3-5-14(16(10)21)23-13-8-9-22-17-12(20)7-6-11(19)15(13)17/h3-9H,2,21H2,1H3,(H,22,23)
InChIKeyMEKJTCMKDINIQW-UHFFFAOYSA-N
XLogP4.53
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate (CID 134362760) is ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2ccnc3c(F)ccc(Cl)c23)c1N.
What is the InChIKey of ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate?
The InChIKey is MEKJTCMKDINIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-2-25-18(24)10-4-3-5-14(16(10)21)23-13-8-9-22-17-12(20)7-6-11(19)15(13)17/h3-9H,2,21H2,1H3,(H,22,23).
What are the key properties of ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate?
ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate has a molecular weight of 359.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(5-chloro-8-fluoroquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 134362760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).