1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol

C29H30ClNO2 — CID 170291025

IUPAC1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol
SMILESC=C(O)[C@@H]1COCCN1Cc1cc(Cl)c(/C=C/c2cccc(-c3ccccc3)c2C)cc1C
InChIInChI=1S/C29H30ClNO2/c1-20-16-25(28(30)17-26(20)18-31-14-15-33-19-29(31)22(3)32)13-12-23-10-7-11-27(21(23)2)24-8-5-4-6-9-24/h4-13,16-17,29,32H,3,14-15,18-19H2,1-2H3/b13-12+/t29-/m0/s1
InChIKeyCQMGGWKROWBBMB-SYJLOCQFSA-N
MW460.02 g/mol
LogP7.07
Rot. Bonds6

About 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol

1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol (PubChem CID 170291025) has the molecular formula C29H30ClNO2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol.

Molecular Properties

Compound Name1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol
PubChem CID170291025
Molecular FormulaC29H30ClNO2
Molecular Weight460.02 g/mol
Exact Mass459.20
IUPAC Name1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol
SMILESC=C(O)[C@@H]1COCCN1Cc1cc(Cl)c(/C=C/c2cccc(-c3ccccc3)c2C)cc1C
InChIInChI=1S/C29H30ClNO2/c1-20-16-25(28(30)17-26(20)18-31-14-15-33-19-29(31)22(3)32)13-12-23-10-7-11-27(21(23)2)24-8-5-4-6-9-24/h4-13,16-17,29,32H,3,14-15,18-19H2,1-2H3/b13-12+/t29-/m0/s1
InChIKeyCQMGGWKROWBBMB-SYJLOCQFSA-N
XLogP7.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol?
The IUPAC name of 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol (CID 170291025) is 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol.
What is the SMILES notation for 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol?
The canonical SMILES for 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol is C=C(O)[C@@H]1COCCN1Cc1cc(Cl)c(/C=C/c2cccc(-c3ccccc3)c2C)cc1C.
What is the InChIKey of 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol?
The InChIKey is CQMGGWKROWBBMB-SYJLOCQFSA-N. The full InChI is InChI=1S/C29H30ClNO2/c1-20-16-25(28(30)17-26(20)18-31-14-15-33-19-29(31)22(3)32)13-12-23-10-7-11-27(21(23)2)24-8-5-4-6-9-24/h4-13,16-17,29,32H,3,14-15,18-19H2,1-2H3/b13-12+/t29-/m0/s1.
What are the key properties of 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol?
1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol has a molecular weight of 460.02 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol is sourced from PubChem (CID 170291025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).