[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate

C34H33FN2O4 — CID 44513173

IUPAC[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
SMILESCOc1ccccc1NCc1c(-c2ccc(OC(=O)c3ccc(F)cc3)cc2OC)ccc2c1C(C)=CC(C)(C)N2
InChIInChI=1S/C34H33FN2O4/c1-21-19-34(2,3)37-29-17-16-25(27(32(21)29)20-36-28-8-6-7-9-30(28)39-4)26-15-14-24(18-31(26)40-5)41-33(38)22-10-12-23(35)13-11-22/h6-19,36-37H,20H2,1-5H3
InChIKeyWZTMYQCFENJEBZ-UHFFFAOYSA-N
MW552.65 g/mol
LogP7.95
Rot. Bonds8

About [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate (PubChem CID 44513173) has the molecular formula C34H33FN2O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
PubChem CID44513173
Molecular FormulaC34H33FN2O4
Molecular Weight552.65 g/mol
Exact Mass552.24
IUPAC Name[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
SMILESCOc1ccccc1NCc1c(-c2ccc(OC(=O)c3ccc(F)cc3)cc2OC)ccc2c1C(C)=CC(C)(C)N2
InChIInChI=1S/C34H33FN2O4/c1-21-19-34(2,3)37-29-17-16-25(27(32(21)29)20-36-28-8-6-7-9-30(28)39-4)26-15-14-24(18-31(26)40-5)41-33(38)22-10-12-23(35)13-11-22/h6-19,36-37H,20H2,1-5H3
InChIKeyWZTMYQCFENJEBZ-UHFFFAOYSA-N
XLogP7.95
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] morpholine-4-carboxylate
CID 44514725
(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 58269441
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
CID 44514158
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline
CID 58027086
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline
CID 58027196
4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol
CID 25015558
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
CID 25008317
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 58026741
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
CID 89490680
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate
CID 25225957

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate (CID 44513173) is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate is COc1ccccc1NCc1c(-c2ccc(OC(=O)c3ccc(F)cc3)cc2OC)ccc2c1C(C)=CC(C)(C)N2.
What is the InChIKey of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate?
The InChIKey is WZTMYQCFENJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O4/c1-21-19-34(2,3)37-29-17-16-25(27(32(21)29)20-36-28-8-6-7-9-30(28)39-4)26-15-14-24(18-31(26)40-5)41-33(38)22-10-12-23(35)13-11-22/h6-19,36-37H,20H2,1-5H3.
What are the key properties of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate?
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate has a molecular weight of 552.65 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 44513173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).