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

C28H28ClNO3 — CID 167005482

IUPAC(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C28H28ClNO3/c1-19-15-23(26(29)16-24(19)17-30-13-14-33-18-27(30)28(31)32)12-11-21-9-6-10-25(20(21)2)22-7-4-3-5-8-22/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,31,32)/b12-11+/t27-/m0/s1
InChIKeyOKCJOFGEHFEXHW-RTHIIRHPSA-N
MW461.99 g/mol
LogP6.08
Rot. Bonds6

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

(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid (PubChem CID 167005482) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid
PubChem CID167005482
Molecular FormulaC28H28ClNO3
Molecular Weight461.99 g/mol
Exact Mass461.18
IUPAC Name(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C28H28ClNO3/c1-19-15-23(26(29)16-24(19)17-30-13-14-33-18-27(30)28(31)32)12-11-21-9-6-10-25(20(21)2)22-7-4-3-5-8-22/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,31,32)/b12-11+/t27-/m0/s1
InChIKeyOKCJOFGEHFEXHW-RTHIIRHPSA-N
XLogP6.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid (CID 167005482) is (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is OKCJOFGEHFEXHW-RTHIIRHPSA-N. The full InChI is InChI=1S/C28H28ClNO3/c1-19-15-23(26(29)16-24(19)17-30-13-14-33-18-27(30)28(31)32)12-11-21-9-6-10-25(20(21)2)22-7-4-3-5-8-22/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,31,32)/b12-11+/t27-/m0/s1.
What are the key properties of (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 461.99 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 167005482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).