[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C25H22ClNO3 — CID 5361514

IUPAC[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1
InChIKeyNYPJDWWKZLNGGM-BJKOFHAPSA-N
MW419.91 g/mol
LogP6.68
Rot. Bonds7

About [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 5361514) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID5361514
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1
InChIKeyNYPJDWWKZLNGGM-BJKOFHAPSA-N
XLogP6.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 5361514) is [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is NYPJDWWKZLNGGM-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1.
What are the key properties of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 419.91 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 5361514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).