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

C34H31ClFNO4 — CID 25008317

IUPAC[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)cc2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H31ClFNO4/c1-20-6-11-24(36)16-31(20)40-19-28-26(13-14-29-32(28)21(2)18-34(3,4)37-29)27-17-25(12-15-30(27)39-5)41-33(38)22-7-9-23(35)10-8-22/h6-18,37H,19H2,1-5H3
InChIKeyUKVVQHLNEOJDBC-UHFFFAOYSA-N
MW572.08 g/mol
LogP8.87
Rot. Bonds7

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

[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate (PubChem CID 25008317) has the molecular formula C34H31ClFNO4 and a molecular weight of 572.08 g/mol. Its IUPAC name is [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
PubChem CID25008317
Molecular FormulaC34H31ClFNO4
Molecular Weight572.08 g/mol
Exact Mass571.19
IUPAC Name[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)cc2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H31ClFNO4/c1-20-6-11-24(36)16-31(20)40-19-28-26(13-14-29-32(28)21(2)18-34(3,4)37-29)27-17-25(12-15-30(27)39-5)41-33(38)22-7-9-23(35)10-8-22/h6-18,37H,19H2,1-5H3
InChIKeyUKVVQHLNEOJDBC-UHFFFAOYSA-N
XLogP8.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate
CID 143673358
3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
CID 16660653
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
CID 58505031
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate
CID 25009519
[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] 3-nitrobenzoate
CID 25008835
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
CID 58026832
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
CID 58026961
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 25010426
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 58505023
benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 59224343

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate (CID 25008317) is [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate is COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is UKVVQHLNEOJDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFNO4/c1-20-6-11-24(36)16-31(20)40-19-28-26(13-14-29-32(28)21(2)18-34(3,4)37-29)27-17-25(12-15-30(27)39-5)41-33(38)22-7-9-23(35)10-8-22/h6-18,37H,19H2,1-5H3.
What are the key properties of [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate?
[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 572.08 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 25008317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).