methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate

C25H22N2O3 — CID 53001303

IUPACmethyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OCc3ccccc3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C25H22N2O3/c1-17-8-13-22-21(14-17)23(15-24(27-22)25(28)29-2)26-19-9-11-20(12-10-19)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,27)
InChIKeyOLXVMBGBUBFUIB-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.65
Rot. Bonds6

About methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate

methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate (PubChem CID 53001303) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate
PubChem CID53001303
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OCc3ccccc3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C25H22N2O3/c1-17-8-13-22-21(14-17)23(15-24(27-22)25(28)29-2)26-19-9-11-20(12-10-19)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,27)
InChIKeyOLXVMBGBUBFUIB-UHFFFAOYSA-N
XLogP5.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3,4-dimethylanilino)-6-methylquinoline-2-carboxylate
CID 53113261
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
methyl 4-(3-chloro-2-methylanilino)-6-methylquinoline-2-carboxylate
CID 53113265
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
methyl 4-(4-fluoroanilino)quinoline-2-carboxylate
CID 53113237
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644
4-[4-[(4-chlorophenyl)methoxy]anilino]-2-methylquinoline-6-carboxylic acid;hydrochloride
CID 22694157
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
[4-[4-[4-[(4-methylphenoxy)methyl]benzoyl]anilino]phenyl]-phenylmethanone
CID 58819189
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885
methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate
CID 53113296
methyl 6-methyl-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467624

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate?
The IUPAC name of methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate (CID 53001303) is methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(OCc3ccccc3)cc2)c2cc(C)ccc2n1.
What is the InChIKey of methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate?
The InChIKey is OLXVMBGBUBFUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17-8-13-22-21(14-17)23(15-24(27-22)25(28)29-2)26-19-9-11-20(12-10-19)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,27).
What are the key properties of methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate?
methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate is sourced from PubChem (CID 53001303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).