benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate

C31H32N2O4 — CID 91331992

IUPACbenzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate
SMILESCC(CC(C)(C)C)Oc1cccc2ccc(NC(=O)c3ccccc3C(=O)OCc3ccccc3)nc12
InChIInChI=1S/C31H32N2O4/c1-21(19-31(2,3)4)37-26-16-10-13-23-17-18-27(32-28(23)26)33-29(34)24-14-8-9-15-25(24)30(35)36-20-22-11-6-5-7-12-22/h5-18,21H,19-20H2,1-4H3,(H,32,33,34)
InChIKeyQUVWXMXONDZTBF-UHFFFAOYSA-N
MW496.61 g/mol
LogP7.05
Rot. Bonds8

About benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate

benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate (PubChem CID 91331992) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate
PubChem CID91331992
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Namebenzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate
SMILESCC(CC(C)(C)C)Oc1cccc2ccc(NC(=O)c3ccccc3C(=O)OCc3ccccc3)nc12
InChIInChI=1S/C31H32N2O4/c1-21(19-31(2,3)4)37-26-16-10-13-23-17-18-27(32-28(23)26)33-29(34)24-14-8-9-15-25(24)30(35)36-20-22-11-6-5-7-12-22/h5-18,21H,19-20H2,1-4H3,(H,32,33,34)
InChIKeyQUVWXMXONDZTBF-UHFFFAOYSA-N
XLogP7.05
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 87337477
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
benzyl 2-[[2-[(2-methylpropan-2-yl)oxy]-6-phenylbenzoyl]amino]quinoline-6-carboxylate
CID 141120313
1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
CID 57186966
2-amino-2-methyl-4-quinolin-8-yloxypentanamide
CID 64706156
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
benzyl N-[3-[(2-hydroxybenzoyl)amino]butan-2-yl]carbamate
CID 67174902
benzyl 2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69266416
benzyl 8-phenylmethoxyquinoline-7-carboxylate
CID 77134381
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate (CID 91331992) is benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate is CC(CC(C)(C)C)Oc1cccc2ccc(NC(=O)c3ccccc3C(=O)OCc3ccccc3)nc12.
What is the InChIKey of benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate?
The InChIKey is QUVWXMXONDZTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-21(19-31(2,3)4)37-26-16-10-13-23-17-18-27(32-28(23)26)33-29(34)24-14-8-9-15-25(24)30(35)36-20-22-11-6-5-7-12-22/h5-18,21H,19-20H2,1-4H3,(H,32,33,34).
What are the key properties of benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate?
benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate has a molecular weight of 496.61 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[8-(4,4-dimethylpentan-2-yloxy)quinolin-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 91331992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).