benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate

C35H32N2O4 — CID 141120325

IUPACbenzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate
SMILESCOc1ccc(C(C)(C)C)c(C(=O)Nc2ccc3cc(C(=O)OCc4ccccc4)ccc3n2)c1-c1ccccc1
InChIInChI=1S/C35H32N2O4/c1-35(2,3)27-17-19-29(40-4)31(24-13-9-6-10-14-24)32(27)33(38)37-30-20-16-25-21-26(15-18-28(25)36-30)34(39)41-22-23-11-7-5-8-12-23/h5-21H,22H2,1-4H3,(H,36,37,38)
InChIKeyHWCLNIBJOYJGTE-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.82
Rot. Bonds7

About benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate

benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate (PubChem CID 141120325) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate
PubChem CID141120325
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Namebenzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate
SMILESCOc1ccc(C(C)(C)C)c(C(=O)Nc2ccc3cc(C(=O)OCc4ccccc4)ccc3n2)c1-c1ccccc1
InChIInChI=1S/C35H32N2O4/c1-35(2,3)27-17-19-29(40-4)31(24-13-9-6-10-14-24)32(27)33(38)37-30-20-16-25-21-26(15-18-28(25)36-30)34(39)41-22-23-11-7-5-8-12-23/h5-21H,22H2,1-4H3,(H,36,37,38)
InChIKeyHWCLNIBJOYJGTE-UHFFFAOYSA-N
XLogP7.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[2-[(2-methylpropan-2-yl)oxy]-6-phenylbenzoyl]amino]quinoline-6-carboxylate
CID 141120313
benzyl 2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69266416
benzyl 2-[[2-(4-ethoxyphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69277610
benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate
CID 59820173
[4-(hydroxymethyl)phenyl]methyl 3-tert-butyl-4-methoxybenzoate
CID 21474532
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
benzyl 3-tert-butylbenzoate
CID 59132221
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409
[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 24577349
methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
CID 59711001
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 2-[2-methoxy-4-(quinolin-2-ylcarbamoyl)phenoxy]acetate
CID 55773339

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate?
The IUPAC name of benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate (CID 141120325) is benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate.
What is the SMILES notation for benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate?
The canonical SMILES for benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate is COc1ccc(C(C)(C)C)c(C(=O)Nc2ccc3cc(C(=O)OCc4ccccc4)ccc3n2)c1-c1ccccc1.
What is the InChIKey of benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate?
The InChIKey is HWCLNIBJOYJGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-35(2,3)27-17-19-29(40-4)31(24-13-9-6-10-14-24)32(27)33(38)37-30-20-16-25-21-26(15-18-28(25)36-30)34(39)41-22-23-11-7-5-8-12-23/h5-21H,22H2,1-4H3,(H,36,37,38).
What are the key properties of benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate?
benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(6-tert-butyl-3-methoxy-2-phenylbenzoyl)amino]quinoline-6-carboxylate is sourced from PubChem (CID 141120325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).