[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate

C25H20N2O4 — CID 7486114

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)c2ccc3ccccc3n2)c2ccccc2)c1
InChIInChI=1S/C25H20N2O4/c1-30-20-12-7-11-19(16-20)26-24(28)23(18-9-3-2-4-10-18)31-25(29)22-15-14-17-8-5-6-13-21(17)27-22/h2-16,23H,1H3,(H,26,28)/t23-/m0/s1
InChIKeyQCALSTZQRPKKQE-QHCPKHFHSA-N
MW412.45 g/mol
LogP4.78
Rot. Bonds6

About [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate (PubChem CID 7486114) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
PubChem CID7486114
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)c2ccc3ccccc3n2)c2ccccc2)c1
InChIInChI=1S/C25H20N2O4/c1-30-20-12-7-11-19(16-20)26-24(28)23(18-9-3-2-4-10-18)31-25(29)22-15-14-17-8-5-6-13-21(17)27-22/h2-16,23H,1H3,(H,26,28)/t23-/m0/s1
InChIKeyQCALSTZQRPKKQE-QHCPKHFHSA-N
XLogP4.78
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23766266
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)acetate
CID 2590287

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate (CID 7486114) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate is COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc3ccccc3n2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The InChIKey is QCALSTZQRPKKQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-30-20-12-7-11-19(16-20)26-24(28)23(18-9-3-2-4-10-18)31-25(29)22-15-14-17-8-5-6-13-21(17)27-22/h2-16,23H,1H3,(H,26,28)/t23-/m0/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate is sourced from PubChem (CID 7486114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).