[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate

C35H32ClNO6 — CID 24891627

IUPAC[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3ccc(OC(=O)c4ccccc4Cl)cc3OC)ccc3c2C(C)=CC(C)(C)N3)cc1
InChIInChI=1S/C35H32ClNO6/c1-21-19-35(2,3)37-30-17-16-25(28(32(21)30)20-42-33(38)22-10-12-23(40-4)13-11-22)26-15-14-24(18-31(26)41-5)43-34(39)27-8-6-7-9-29(27)36/h6-19,37H,20H2,1-5H3
InChIKeyLKRCFRBOYWANKD-UHFFFAOYSA-N
MW598.10 g/mol
LogP8.21
Rot. Bonds8

About [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate

[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate (PubChem CID 24891627) has the molecular formula C35H32ClNO6 and a molecular weight of 598.10 g/mol. Its IUPAC name is [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
PubChem CID24891627
Molecular FormulaC35H32ClNO6
Molecular Weight598.10 g/mol
Exact Mass597.19
IUPAC Name[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3ccc(OC(=O)c4ccccc4Cl)cc3OC)ccc3c2C(C)=CC(C)(C)N3)cc1
InChIInChI=1S/C35H32ClNO6/c1-21-19-35(2,3)37-30-17-16-25(28(32(21)30)20-42-33(38)22-10-12-23(40-4)13-11-22)26-15-14-24(18-31(26)41-5)43-34(39)27-8-6-7-9-29(27)36/h6-19,37H,20H2,1-5H3
InChIKeyLKRCFRBOYWANKD-UHFFFAOYSA-N
XLogP8.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 58026741
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173
[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-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate
CID 24891427
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
CID 89490680
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate
CID 58026769
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
CID 16659992
[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
CID 25008317
[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate
CID 67373057
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
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 25015622

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate (CID 24891627) is [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate is COc1ccc(C(=O)OCc2c(-c3ccc(OC(=O)c4ccccc4Cl)cc3OC)ccc3c2C(C)=CC(C)(C)N3)cc1.
What is the InChIKey of [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate?
The InChIKey is LKRCFRBOYWANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClNO6/c1-21-19-35(2,3)37-30-17-16-25(28(32(21)30)20-42-33(38)22-10-12-23(40-4)13-11-22)26-15-14-24(18-31(26)41-5)43-34(39)27-8-6-7-9-29(27)36/h6-19,37H,20H2,1-5H3.
What are the key properties of [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate?
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate has a molecular weight of 598.10 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 24891627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).