ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate

C35H32N2O4 — CID 19648011

IUPACethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccc(OCc4ccccc4)cc3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C35H32N2O4/c1-5-40-35(39)27-11-15-28(16-12-27)36-34(38)31-24(4)33(37-32-23(3)19-22(2)20-30(31)32)26-13-17-29(18-14-26)41-21-25-9-7-6-8-10-25/h6-20H,5,21H2,1-4H3,(H,36,38)
InChIKeyZMCPUIGGVQUNHQ-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.84
Rot. Bonds8

About ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate

ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate (PubChem CID 19648011) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
PubChem CID19648011
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Nameethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccc(OCc4ccccc4)cc3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C35H32N2O4/c1-5-40-35(39)27-11-15-28(16-12-27)36-34(38)31-24(4)33(37-32-23(3)19-22(2)20-30(31)32)26-13-17-29(18-14-26)41-21-25-9-7-6-8-10-25/h6-20H,5,21H2,1-4H3,(H,36,38)
InChIKeyZMCPUIGGVQUNHQ-UHFFFAOYSA-N
XLogP7.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

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
N-(2,5-dimethylphenyl)-3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxamide
CID 19648018
(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 19648458
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
N-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648060
4-ethoxy-3-methyl-N-(4-phenylmethoxyphenyl)benzamide
CID 30147613
propyl 4-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoate
CID 3482413
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
CID 17257826

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate (CID 19648011) is ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccc(OCc4ccccc4)cc3)nc3c(C)cc(C)cc23)cc1.
What is the InChIKey of ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate?
The InChIKey is ZMCPUIGGVQUNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-5-40-35(39)27-11-15-28(16-12-27)36-34(38)31-24(4)33(37-32-23(3)19-22(2)20-30(31)32)26-13-17-29(18-14-26)41-21-25-9-7-6-8-10-25/h6-20H,5,21H2,1-4H3,(H,36,38).
What are the key properties of ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate?
ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate has a molecular weight of 544.65 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 19648011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).