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

C35H34FNO5 — CID 59224343

IUPACbenzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
SMILESCOc1cc(OC(=O)OCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C35H34FNO5/c1-22-11-12-25(36)17-31(22)40-21-29-27(15-16-30-33(29)23(2)19-35(3,4)37-30)28-14-13-26(18-32(28)39-5)42-34(38)41-20-24-9-7-6-8-10-24/h6-19,37H,20-21H2,1-5H3
InChIKeyDOJOOWUJZPXVSQ-UHFFFAOYSA-N
MW567.66 g/mol
LogP8.71
Rot. Bonds8

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

benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate (PubChem CID 59224343) has the molecular formula C35H34FNO5 and a molecular weight of 567.66 g/mol. Its IUPAC name is benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate.

Molecular Properties

Compound Namebenzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
PubChem CID59224343
Molecular FormulaC35H34FNO5
Molecular Weight567.66 g/mol
Exact Mass567.24
IUPAC Namebenzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
SMILESCOc1cc(OC(=O)OCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C35H34FNO5/c1-22-11-12-25(36)17-31(22)40-21-29-27(15-16-30-33(29)23(2)19-35(3,4)37-30)28-14-13-26(18-32(28)39-5)42-34(38)41-20-24-9-7-6-8-10-24/h6-19,37H,20-21H2,1-5H3
InChIKeyDOJOOWUJZPXVSQ-UHFFFAOYSA-N
XLogP8.71
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate
CID 25008145
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
CID 59224380
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 25010426
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-methoxyphenol;phenylmethanethiol
CID 143673324
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate
CID 25009519
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-methylperoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 121274737
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate
CID 66989992
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 58505023

Frequently Asked Questions

What is the IUPAC name of benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?
The IUPAC name of benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate (CID 59224343) is benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate.
What is the SMILES notation for benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?
The canonical SMILES for benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate is COc1cc(OC(=O)OCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?
The InChIKey is DOJOOWUJZPXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FNO5/c1-22-11-12-25(36)17-31(22)40-21-29-27(15-16-30-33(29)23(2)19-35(3,4)37-30)28-14-13-26(18-32(28)39-5)42-34(38)41-20-24-9-7-6-8-10-24/h6-19,37H,20-21H2,1-5H3.
What are the key properties of benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?
benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate has a molecular weight of 567.66 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate is sourced from PubChem (CID 59224343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).