methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate

C26H25NO2 — CID 174327474

IUPACmethyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate
SMILESCCC1=Cc2ccccc2N(C(C(=O)OC)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO2/c1-3-19-18-22-16-10-11-17-23(22)27(24(19)20-12-6-4-7-13-20)25(26(28)29-2)21-14-8-5-9-15-21/h4-18,24-25H,3H2,1-2H3/t24-,25?/m0/s1
InChIKeyKXZFRYNFGZLLBV-SKCDSABHSA-N
MW383.49 g/mol
LogP5.96
Rot. Bonds5

About methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate

methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate (PubChem CID 174327474) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate
PubChem CID174327474
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namemethyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate
SMILESCCC1=Cc2ccccc2N(C(C(=O)OC)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO2/c1-3-19-18-22-16-10-11-17-23(22)27(24(19)20-12-6-4-7-13-20)25(26(28)29-2)21-14-8-5-9-15-21/h4-18,24-25H,3H2,1-2H3/t24-,25?/m0/s1
InChIKeyKXZFRYNFGZLLBV-SKCDSABHSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate (CID 174327474) is methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate is CCC1=Cc2ccccc2N(C(C(=O)OC)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate?
The InChIKey is KXZFRYNFGZLLBV-SKCDSABHSA-N. The full InChI is InChI=1S/C26H25NO2/c1-3-19-18-22-16-10-11-17-23(22)27(24(19)20-12-6-4-7-13-20)25(26(28)29-2)21-14-8-5-9-15-21/h4-18,24-25H,3H2,1-2H3/t24-,25?/m0/s1.
What are the key properties of methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate?
methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate has a molecular weight of 383.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-ethyl-2-phenyl-2H-quinolin-1-yl]-2-phenylacetate is sourced from PubChem (CID 174327474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).