[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate

C29H28FNO3 — CID 67390985

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)C=Cc1ccccc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H28FNO3/c1-19-17-29(2,3)31-25-14-13-22(23-12-11-21(30)16-26(23)33-4)24(28(19)25)18-34-27(32)15-10-20-8-6-5-7-9-20/h5-17,31H,18H2,1-4H3
InChIKeyIXLDOIQSJPXVNM-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.87
Rot. Bonds6

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

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate (PubChem CID 67390985) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate
PubChem CID67390985
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)C=Cc1ccccc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H28FNO3/c1-19-17-29(2,3)31-25-14-13-22(23-12-11-21(30)16-26(23)33-4)24(28(19)25)18-34-27(32)15-10-20-8-6-5-7-9-20/h5-17,31H,18H2,1-4H3
InChIKeyIXLDOIQSJPXVNM-UHFFFAOYSA-N
XLogP6.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 58026741
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 59224343
6-(4-fluoro-2-methoxyphenyl)-5-[(4-fluorophenoxy)methyl]-2,2,4-trimethyl-1H-quinoline;6-(4-fluoro-2-methoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 160908784
[4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]methanol
CID 58027045
4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol
CID 143673324
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline
CID 89490620
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-methylperoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 121274737
3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol
CID 58506236

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate (CID 67390985) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)C=Cc1ccccc1)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate?
The InChIKey is IXLDOIQSJPXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-19-17-29(2,3)31-25-14-13-22(23-12-11-21(30)16-26(23)33-4)24(28(19)25)18-34-27(32)15-10-20-8-6-5-7-9-20/h5-17,31H,18H2,1-4H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 457.55 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 67390985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).