[(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate

C22H25NO3 — CID 1128149

IUPAC[(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C22H25NO3/c1-4-8-21(24)26-20-14-16(3)23(19-12-11-15(2)13-18(19)20)22(25)17-9-6-5-7-10-17/h5-7,9-13,16,20H,4,8,14H2,1-3H3/t16-,20-/m1/s1
InChIKeyQPBRJLNYRUYCSF-OXQOHEQNSA-N
MW351.45 g/mol
LogP4.82
Rot. Bonds4

About [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate

[(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate (PubChem CID 1128149) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate.

Molecular Properties

Compound Name[(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate
PubChem CID1128149
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C22H25NO3/c1-4-8-21(24)26-20-14-16(3)23(19-12-11-15(2)13-18(19)20)22(25)17-9-6-5-7-10-17/h5-7,9-13,16,20H,4,8,14H2,1-3H3/t16-,20-/m1/s1
InChIKeyQPBRJLNYRUYCSF-OXQOHEQNSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate?
The IUPAC name of [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate (CID 1128149) is [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate.
What is the SMILES notation for [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate?
The canonical SMILES for [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate is CCCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21.
What is the InChIKey of [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate?
The InChIKey is QPBRJLNYRUYCSF-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-8-21(24)26-20-14-16(3)23(19-12-11-15(2)13-18(19)20)22(25)17-9-6-5-7-10-17/h5-7,9-13,16,20H,4,8,14H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate?
[(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate has a molecular weight of 351.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] butanoate is sourced from PubChem (CID 1128149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).