methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate

C30H32FNO4 — CID 58027065

IUPACmethyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1OCc1c(-c2ccc(F)cc2OC)ccc2c1C(C)=CC(C)(C)N2
InChIInChI=1S/C30H32FNO4/c1-19-17-30(2,3)32-25-14-13-22(23-12-11-21(31)16-27(23)34-4)24(29(19)25)18-36-26-9-7-6-8-20(26)10-15-28(33)35-5/h6-9,11-14,16-17,32H,10,15,18H2,1-5H3
InChIKeyRMHXDESPGOFILB-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.79
Rot. Bonds8

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

methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate (PubChem CID 58027065) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate
PubChem CID58027065
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Namemethyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1OCc1c(-c2ccc(F)cc2OC)ccc2c1C(C)=CC(C)(C)N2
InChIInChI=1S/C30H32FNO4/c1-19-17-30(2,3)32-25-14-13-22(23-12-11-21(31)16-27(23)34-4)24(29(19)25)18-36-26-9-7-6-8-20(26)10-15-28(33)35-5/h6-9,11-14,16-17,32H,10,15,18H2,1-5H3
InChIKeyRMHXDESPGOFILB-UHFFFAOYSA-N
XLogP6.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate (CID 58027065) is methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate is COC(=O)CCc1ccccc1OCc1c(-c2ccc(F)cc2OC)ccc2c1C(C)=CC(C)(C)N2.
What is the InChIKey of methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate?
The InChIKey is RMHXDESPGOFILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-19-17-30(2,3)32-25-14-13-22(23-12-11-21(31)16-27(23)34-4)24(29(19)25)18-36-26-9-7-6-8-20(26)10-15-28(33)35-5/h6-9,11-14,16-17,32H,10,15,18H2,1-5H3.
What are the key properties of methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate?
methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate has a molecular weight of 489.59 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 58027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).