[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate

C19H15BrFNO3 — CID 58762964

IUPAC[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate
SMILESCOc1c(OC(C)=O)cc(Br)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C19H15BrFNO3/c1-11(23)25-17-9-16(20)15-8-13(10-22-18(15)19(17)24-2)7-12-3-5-14(21)6-4-12/h3-6,8-10H,7H2,1-2H3
InChIKeyJBTAJUULQAFCJR-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.66
Rot. Bonds4

About [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate

[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate (PubChem CID 58762964) has the molecular formula C19H15BrFNO3 and a molecular weight of 404.24 g/mol. Its IUPAC name is [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate.

Molecular Properties

Compound Name[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate
PubChem CID58762964
Molecular FormulaC19H15BrFNO3
Molecular Weight404.24 g/mol
Exact Mass403.02
IUPAC Name[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate
SMILESCOc1c(OC(C)=O)cc(Br)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C19H15BrFNO3/c1-11(23)25-17-9-16(20)15-8-13(10-22-18(15)19(17)24-2)7-12-3-5-14(21)6-4-12/h3-6,8-10H,7H2,1-2H3
InChIKeyJBTAJUULQAFCJR-UHFFFAOYSA-N
XLogP4.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.66
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

5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
5,7-dibromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol
CID 58763099
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one
CID 142873053
ethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762890
5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
CID 59696323
methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate
CID 159064342
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438
(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal
CID 89187554

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate?
The IUPAC name of [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate (CID 58762964) is [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate.
What is the SMILES notation for [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate?
The canonical SMILES for [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate is COc1c(OC(C)=O)cc(Br)c2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate?
The InChIKey is JBTAJUULQAFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO3/c1-11(23)25-17-9-16(20)15-8-13(10-22-18(15)19(17)24-2)7-12-3-5-14(21)6-4-12/h3-6,8-10H,7H2,1-2H3.
What are the key properties of [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate?
[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate has a molecular weight of 404.24 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate is sourced from PubChem (CID 58762964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).