(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid

C29H28N2O3 — CID 168859743

IUPAC(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(CN2CCOC[C@H]2C(=O)O)c(C)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C29H28N2O3/c1-20-16-25(18-31-13-14-34-19-28(31)29(32)33)21(2)15-24(20)12-11-23-9-6-10-26(27(23)17-30)22-7-4-3-5-8-22/h3-12,15-16,28H,13-14,18-19H2,1-2H3,(H,32,33)/b12-11+/t28-/m0/s1
InChIKeyNPXCQIPIFSRQKL-FUVDXTNESA-N
MW452.55 g/mol
LogP5.30
Rot. Bonds6

About (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid

(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid (PubChem CID 168859743) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid
PubChem CID168859743
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(CN2CCOC[C@H]2C(=O)O)c(C)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C29H28N2O3/c1-20-16-25(18-31-13-14-34-19-28(31)29(32)33)21(2)15-24(20)12-11-23-9-6-10-26(27(23)17-30)22-7-4-3-5-8-22/h3-12,15-16,28H,13-14,18-19H2,1-2H3,(H,32,33)/b12-11+/t28-/m0/s1
InChIKeyNPXCQIPIFSRQKL-FUVDXTNESA-N
XLogP5.30
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid (CID 168859743) is (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid is Cc1cc(CN2CCOC[C@H]2C(=O)O)c(C)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is NPXCQIPIFSRQKL-FUVDXTNESA-N. The full InChI is InChI=1S/C29H28N2O3/c1-20-16-25(18-31-13-14-34-19-28(31)29(32)33)21(2)15-24(20)12-11-23-9-6-10-26(27(23)17-30)22-7-4-3-5-8-22/h3-12,15-16,28H,13-14,18-19H2,1-2H3,(H,32,33)/b12-11+/t28-/m0/s1.
What are the key properties of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2,5-dimethylphenyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 168859743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).