methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate

C24H20ClNO2 — CID 140977987

IUPACmethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N1c2ccccc2C=C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H20ClNO2/c1-28-24(27)23(18-9-3-2-4-10-18)26-21-13-6-5-8-17(21)14-15-22(26)19-11-7-12-20(25)16-19/h2-16,22-23H,1H3/t22-,23+/m1/s1
InChIKeyDKXYJAUQDMKJOV-PKTZIBPZSA-N
MW389.88 g/mol
LogP5.83
Rot. Bonds4

About methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate

methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate (PubChem CID 140977987) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate
PubChem CID140977987
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Namemethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N1c2ccccc2C=C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H20ClNO2/c1-28-24(27)23(18-9-3-2-4-10-18)26-21-13-6-5-8-17(21)14-15-22(26)19-11-7-12-20(25)16-19/h2-16,22-23H,1H3/t22-,23+/m1/s1
InChIKeyDKXYJAUQDMKJOV-PKTZIBPZSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate (CID 140977987) is methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate is COC(=O)[C@H](c1ccccc1)N1c2ccccc2C=C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate?
The InChIKey is DKXYJAUQDMKJOV-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-28-24(27)23(18-9-3-2-4-10-18)26-21-13-6-5-8-17(21)14-15-22(26)19-11-7-12-20(25)16-19/h2-16,22-23H,1H3/t22-,23+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate?
methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate has a molecular weight of 389.88 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-2-(3-chlorophenyl)-2H-quinolin-1-yl]-2-phenylacetate is sourced from PubChem (CID 140977987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).