[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate

C36H35NO5 — CID 67373057

IUPAC[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate
SMILESCOc1c(-c2ccc3c(c2COC(=O)c2ccc(C)cc2)C(C)=CC(C)(C)N3)ccc(-c2ccccc2)c1OC(C)=O
InChIInChI=1S/C36H35NO5/c1-22-12-14-26(15-13-22)35(39)41-21-30-28(18-19-31-32(30)23(2)20-36(4,5)37-31)29-17-16-27(25-10-8-7-9-11-25)34(33(29)40-6)42-24(3)38/h7-20,37H,21H2,1-6H3
InChIKeyQYJXDTSPORRBFE-UHFFFAOYSA-N
MW561.68 g/mol
LogP8.23
Rot. Bonds7

About [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate

[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate (PubChem CID 67373057) has the molecular formula C36H35NO5 and a molecular weight of 561.68 g/mol. Its IUPAC name is [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate
PubChem CID67373057
Molecular FormulaC36H35NO5
Molecular Weight561.68 g/mol
Exact Mass561.25
IUPAC Name[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate
SMILESCOc1c(-c2ccc3c(c2COC(=O)c2ccc(C)cc2)C(C)=CC(C)(C)N3)ccc(-c2ccccc2)c1OC(C)=O
InChIInChI=1S/C36H35NO5/c1-22-12-14-26(15-13-22)35(39)41-21-30-28(18-19-31-32(30)23(2)20-36(4,5)37-31)29-17-16-27(25-10-8-7-9-11-25)34(33(29)40-6)42-24(3)38/h7-20,37H,21H2,1-6H3
InChIKeyQYJXDTSPORRBFE-UHFFFAOYSA-N
XLogP8.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[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 2-(2-hydroxyphenyl)acetate
CID 58027145
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173
[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate
CID 24891427
[6-(4-fluorophenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanol
CID 58026939
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
CID 58505031
2-[2-[[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]ethanol
CID 58027183
10-methoxy-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinolin-9-ol
CID 22314901
2-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-4-(methoxymethoxy)phenol
CID 58026911
6-(2-hydroxyphenyl)-N-(2-methoxyethyl)-2,2,4-trimethyl-1H-quinoline-5-carboxamide
CID 58026748

Frequently Asked Questions

What is the IUPAC name of [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate?
The IUPAC name of [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate (CID 67373057) is [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate?
The canonical SMILES for [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate is COc1c(-c2ccc3c(c2COC(=O)c2ccc(C)cc2)C(C)=CC(C)(C)N3)ccc(-c2ccccc2)c1OC(C)=O.
What is the InChIKey of [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate?
The InChIKey is QYJXDTSPORRBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO5/c1-22-12-14-26(15-13-22)35(39)41-21-30-28(18-19-31-32(30)23(2)20-36(4,5)37-31)29-17-16-27(25-10-8-7-9-11-25)34(33(29)40-6)42-24(3)38/h7-20,37H,21H2,1-6H3.
What are the key properties of [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate?
[6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate has a molecular weight of 561.68 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-acetyloxy-2-methoxy-4-phenylphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 67373057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).