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

C30H30N2O4 — CID 170290599

IUPAC(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCOCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C30H30N2O4/c1-21-15-25(18-32-13-14-36-20-29(32)30(33)34)26(19-35-2)16-24(21)12-11-23-9-6-10-27(28(23)17-31)22-7-4-3-5-8-22/h3-12,15-16,29H,13-14,18-20H2,1-2H3,(H,33,34)/b12-11+/t29-/m0/s1
InChIKeyDMHUTZNSJPLVQK-ZGPJEIQWSA-N
MW482.58 g/mol
LogP5.14
Rot. Bonds8

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

(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid (PubChem CID 170290599) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid
PubChem CID170290599
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCOCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C30H30N2O4/c1-21-15-25(18-32-13-14-36-20-29(32)30(33)34)26(19-35-2)16-24(21)12-11-23-9-6-10-27(28(23)17-31)22-7-4-3-5-8-22/h3-12,15-16,29H,13-14,18-20H2,1-2H3,(H,33,34)/b12-11+/t29-/m0/s1
InChIKeyDMHUTZNSJPLVQK-ZGPJEIQWSA-N
XLogP5.14
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid (CID 170290599) is (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid is COCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1CN1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is DMHUTZNSJPLVQK-ZGPJEIQWSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21-15-25(18-32-13-14-36-20-29(32)30(33)34)26(19-35-2)16-24(21)12-11-23-9-6-10-27(28(23)17-31)22-7-4-3-5-8-22/h3-12,15-16,29H,13-14,18-20H2,1-2H3,(H,33,34)/b12-11+/t29-/m0/s1.
What are the key properties of (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-methylphenyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 170290599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).