[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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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).