ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate

C23H26FNO3 — CID 142873059

IUPACethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
SMILESCC.CCc1cc(C(=O)OC)c(OC)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H20FNO3.C2H6/c1-4-15-11-18(21(24)26-3)20(25-2)19-17(15)10-14(12-23-19)9-13-5-7-16(22)8-6-13;1-2/h5-8,10-12H,4,9H2,1-3H3;1-2H3
InChIKeyNZKBBDUNOGPQKT-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.35
Rot. Bonds5

About ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate

ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate (PubChem CID 142873059) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
PubChem CID142873059
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Nameethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
SMILESCC.CCc1cc(C(=O)OC)c(OC)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H20FNO3.C2H6/c1-4-15-11-18(21(24)26-3)20(25-2)19-17(15)10-14(12-23-19)9-13-5-7-16(22)8-6-13;1-2/h5-8,10-12H,4,9H2,1-3H3;1-2H3
InChIKeyNZKBBDUNOGPQKT-UHFFFAOYSA-N
XLogP5.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438
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
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68819675
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
The IUPAC name of ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate (CID 142873059) is ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate.
What is the SMILES notation for ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
The canonical SMILES for ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate is CC.CCc1cc(C(=O)OC)c(OC)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
The InChIKey is NZKBBDUNOGPQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3.C2H6/c1-4-15-11-18(21(24)26-3)20(25-2)19-17(15)10-14(12-23-19)9-13-5-7-16(22)8-6-13;1-2/h5-8,10-12H,4,9H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate?
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 142873059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).