ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate

C32H33ClF2N2O5 — CID 118903871

IUPACethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(COc2ccc(F)c3c2CCC(=O)N3Cc2ccc(OC)cc2)CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C32H33ClF2N2O5/c1-3-41-31(39)32(14-16-36(17-15-32)27-11-6-22(33)18-26(27)35)20-42-28-12-10-25(34)30-24(28)9-13-29(38)37(30)19-21-4-7-23(40-2)8-5-21/h4-8,10-12,18H,3,9,13-17,19-20H2,1-2H3
InChIKeyUACCUERZOJJOPX-UHFFFAOYSA-N
MW599.07 g/mol
LogP6.33
Rot. Bonds9

About ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate

ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate (PubChem CID 118903871) has the molecular formula C32H33ClF2N2O5 and a molecular weight of 599.07 g/mol. Its IUPAC name is ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate
PubChem CID118903871
Molecular FormulaC32H33ClF2N2O5
Molecular Weight599.07 g/mol
Exact Mass598.20
IUPAC Nameethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(COc2ccc(F)c3c2CCC(=O)N3Cc2ccc(OC)cc2)CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C32H33ClF2N2O5/c1-3-41-31(39)32(14-16-36(17-15-32)27-11-6-22(33)18-26(27)35)20-42-28-12-10-25(34)30-24(28)9-13-29(38)37(30)19-21-4-7-23(40-2)8-5-21/h4-8,10-12,18H,3,9,13-17,19-20H2,1-2H3
InChIKeyUACCUERZOJJOPX-UHFFFAOYSA-N
XLogP6.33
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.07
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate (CID 118903871) is ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate is CCOC(=O)C1(COc2ccc(F)c3c2CCC(=O)N3Cc2ccc(OC)cc2)CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate?
The InChIKey is UACCUERZOJJOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N2O5/c1-3-41-31(39)32(14-16-36(17-15-32)27-11-6-22(33)18-26(27)35)20-42-28-12-10-25(34)30-24(28)9-13-29(38)37(30)19-21-4-7-23(40-2)8-5-21/h4-8,10-12,18H,3,9,13-17,19-20H2,1-2H3.
What are the key properties of ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate?
ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate has a molecular weight of 599.07 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-2-fluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate is sourced from PubChem (CID 118903871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).