[6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate

C29H31FN2O4 — CID 66989600

IUPAC[6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate
SMILESCOc1c(-c2ccc3c(c2COc2cc(F)ccc2C)C(C)=CC(C)(C)N3)ccc(N)c1OC(C)=O
InChIInChI=1S/C29H31FN2O4/c1-16-7-8-19(30)13-25(16)35-15-22-20(10-12-24-26(22)17(2)14-29(4,5)32-24)21-9-11-23(31)28(27(21)34-6)36-18(3)33/h7-14,32H,15,31H2,1-6H3
InChIKeyKQEZTBGVCWTHOF-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.50
Rot. Bonds6

About [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate

[6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate (PubChem CID 66989600) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate
PubChem CID66989600
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name[6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate
SMILESCOc1c(-c2ccc3c(c2COc2cc(F)ccc2C)C(C)=CC(C)(C)N3)ccc(N)c1OC(C)=O
InChIInChI=1S/C29H31FN2O4/c1-16-7-8-19(30)13-25(16)35-15-22-20(10-12-24-26(22)17(2)14-29(4,5)32-24)21-9-11-23(31)28(27(21)34-6)36-18(3)33/h7-14,32H,15,31H2,1-6H3
InChIKeyKQEZTBGVCWTHOF-UHFFFAOYSA-N
XLogP6.50
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate (CID 66989600) is [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate is COc1c(-c2ccc3c(c2COc2cc(F)ccc2C)C(C)=CC(C)(C)N3)ccc(N)c1OC(C)=O.
What is the InChIKey of [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate?
The InChIKey is KQEZTBGVCWTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-16-7-8-19(30)13-25(16)35-15-22-20(10-12-24-26(22)17(2)14-29(4,5)32-24)21-9-11-23(31)28(27(21)34-6)36-18(3)33/h7-14,32H,15,31H2,1-6H3.
What are the key properties of [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate?
[6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate has a molecular weight of 490.58 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 66989600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).