quinolin-8-yl 3-bromo-4-ethoxybenzoate

C18H14BrNO3 — CID 1104066

IUPACquinolin-8-yl 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1Br
InChIInChI=1S/C18H14BrNO3/c1-2-22-15-9-8-13(11-14(15)19)18(21)23-16-7-3-5-12-6-4-10-20-17(12)16/h3-11H,2H2,1H3
InChIKeyAJFJSQGHQHYUBJ-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.62
Rot. Bonds4

About quinolin-8-yl 3-bromo-4-ethoxybenzoate

quinolin-8-yl 3-bromo-4-ethoxybenzoate (PubChem CID 1104066) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is quinolin-8-yl 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Namequinolin-8-yl 3-bromo-4-ethoxybenzoate
PubChem CID1104066
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Namequinolin-8-yl 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1Br
InChIInChI=1S/C18H14BrNO3/c1-2-22-15-9-8-13(11-14(15)19)18(21)23-16-7-3-5-12-6-4-10-20-17(12)16/h3-11H,2H2,1H3
InChIKeyAJFJSQGHQHYUBJ-UHFFFAOYSA-N
XLogP4.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
CID 23013408
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
quinolin-8-yl 3-(4-methoxyphenyl)benzoate
CID 5158334
quinolin-8-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 39645755
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
(2-ethoxyphenyl) 3,4-dichlorobenzoate
CID 733877
benzo[h]quinolin-10-yl 3-methylbenzoate
CID 132509817
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-bromo-4-ethoxybenzoate?
The IUPAC name of quinolin-8-yl 3-bromo-4-ethoxybenzoate (CID 1104066) is quinolin-8-yl 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for quinolin-8-yl 3-bromo-4-ethoxybenzoate?
The canonical SMILES for quinolin-8-yl 3-bromo-4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1Br.
What is the InChIKey of quinolin-8-yl 3-bromo-4-ethoxybenzoate?
The InChIKey is AJFJSQGHQHYUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-2-22-15-9-8-13(11-14(15)19)18(21)23-16-7-3-5-12-6-4-10-20-17(12)16/h3-11H,2H2,1H3.
What are the key properties of quinolin-8-yl 3-bromo-4-ethoxybenzoate?
quinolin-8-yl 3-bromo-4-ethoxybenzoate has a molecular weight of 372.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 1104066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).