(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate

C34H29NO4 — CID 19648458

IUPAC(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)c1c(C)c(-c2ccc(OCc3ccccc3)cc2)nc2c(C)cc(C)cc12
InChIInChI=1S/C34H29NO4/c1-21-18-22(2)32-29(19-21)31(34(37)39-30-13-9-8-12-28(30)24(4)36)23(3)33(35-32)26-14-16-27(17-15-26)38-20-25-10-6-5-7-11-25/h5-19H,20H2,1-4H3
InChIKeyRJEXMXWPSXJLRQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP7.83
Rot. Bonds7

About (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate

(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate (PubChem CID 19648458) has the molecular formula C34H29NO4 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
PubChem CID19648458
Molecular FormulaC34H29NO4
Molecular Weight515.61 g/mol
Exact Mass515.21
IUPAC Name(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)c1c(C)c(-c2ccc(OCc3ccccc3)cc2)nc2c(C)cc(C)cc12
InChIInChI=1S/C34H29NO4/c1-21-18-22(2)32-29(19-21)31(34(37)39-30-13-9-8-12-28(30)24(4)36)23(3)33(35-32)26-14-16-27(17-15-26)38-20-25-10-6-5-7-11-25/h5-19H,20H2,1-4H3
InChIKeyRJEXMXWPSXJLRQ-UHFFFAOYSA-N
XLogP7.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648476
N-(4-ethoxyphenyl)-3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxamide
CID 19648017
N-(4-chlorophenyl)-3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxamide
CID 19648013
ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 19648011
N-(2,5-dimethylphenyl)-3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxamide
CID 19648018
quinolin-8-yl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648374
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 17258128
(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648426
3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 4134698
N-(3,5-dimethylphenyl)-3,6,8-trimethyl-2-phenylquinoline-4-carboxamide
CID 19647901
N-(3,5-dimethylphenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648086
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate (CID 19648458) is (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate is CC(=O)c1ccccc1OC(=O)c1c(C)c(-c2ccc(OCc3ccccc3)cc2)nc2c(C)cc(C)cc12.
What is the InChIKey of (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is RJEXMXWPSXJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO4/c1-21-18-22(2)32-29(19-21)31(34(37)39-30-13-9-8-12-28(30)24(4)36)23(3)33(35-32)26-14-16-27(17-15-26)38-20-25-10-6-5-7-11-25/h5-19H,20H2,1-4H3.
What are the key properties of (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate?
(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 19648458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).