6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline

C27H27ClN2O4 — CID 16661279

IUPAC6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C27H27ClN2O4/c1-16-6-8-19(30(31)32)13-25(16)34-15-22-20(21-12-18(28)7-11-24(21)33-5)9-10-23-26(22)17(2)14-27(3,4)29-23/h6-14,29H,15H2,1-5H3
InChIKeyYDQGLVGYJQGGLD-UHFFFAOYSA-N
MW478.98 g/mol
LogP7.42
Rot. Bonds6

About 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline

6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline (PubChem CID 16661279) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline
PubChem CID16661279
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C27H27ClN2O4/c1-16-6-8-19(30(31)32)13-25(16)34-15-22-20(21-12-18(28)7-11-24(21)33-5)9-10-23-26(22)17(2)14-27(3,4)29-23/h6-14,29H,15H2,1-5H3
InChIKeyYDQGLVGYJQGGLD-UHFFFAOYSA-N
XLogP7.42
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline with MolForge

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Related Compounds

N-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenoxy]-N-methylmethanamine
CID 121274761
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
CID 58505031
[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate
CID 59224339
[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
CID 143893625
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate
CID 25008835
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-methylperoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 121274737
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-propoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 69038538
6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 67176898
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
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline
CID 147668564

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline (CID 16661279) is 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline is COc1ccc(Cl)cc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline?
The InChIKey is YDQGLVGYJQGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-16-6-8-19(30(31)32)13-25(16)34-15-22-20(21-12-18(28)7-11-24(21)33-5)9-10-23-26(22)17(2)14-27(3,4)29-23/h6-14,29H,15H2,1-5H3.
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline?
6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline has a molecular weight of 478.98 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline is sourced from PubChem (CID 16661279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).