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

C28H25ClN2O3 — CID 163718230

IUPAC(3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C28H25ClN2O3/c1-19-14-22(26(29)15-23(19)17-31-12-13-34-18-27(31)28(32)33)11-10-21-8-5-9-24(25(21)16-30)20-6-3-2-4-7-20/h2-11,14-15,27H,12-13,17-18H2,1H3,(H,32,33)/b11-10+/t27-/m0/s1
InChIKeyKPFMRDSJYTZSSV-GHUXWVSLSA-N
MW472.97 g/mol
LogP5.64
Rot. Bonds6

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

(3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid (PubChem CID 163718230) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid
PubChem CID163718230
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name(3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C28H25ClN2O3/c1-19-14-22(26(29)15-23(19)17-31-12-13-34-18-27(31)28(32)33)11-10-21-8-5-9-24(25(21)16-30)20-6-3-2-4-7-20/h2-11,14-15,27H,12-13,17-18H2,1H3,(H,32,33)/b11-10+/t27-/m0/s1
InChIKeyKPFMRDSJYTZSSV-GHUXWVSLSA-N
XLogP5.64
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.64
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-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid (CID 163718230) is (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is KPFMRDSJYTZSSV-GHUXWVSLSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-19-14-22(26(29)15-23(19)17-31-12-13-34-18-27(31)28(32)33)11-10-21-8-5-9-24(25(21)16-30)20-6-3-2-4-7-20/h2-11,14-15,27H,12-13,17-18H2,1H3,(H,32,33)/b11-10+/t27-/m0/s1.
What are the key properties of (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 472.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 163718230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).