2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile

C30H30N2O2 — CID 170291014

IUPAC2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
SMILESC=C(O)[C@@H]1COCCN1Cc1cc(C)c(/C=C/c2cccc(-c3ccccc3)c2C#N)cc1C
InChIInChI=1S/C30H30N2O2/c1-21-17-27(19-32-14-15-34-20-30(32)23(3)33)22(2)16-26(21)13-12-25-10-7-11-28(29(25)18-31)24-8-5-4-6-9-24/h4-13,16-17,30,33H,3,14-15,19-20H2,1-2H3/b13-12+/t30-/m0/s1
InChIKeyIGPNKQDRSRTLIZ-AMYCCCOXSA-N
MW450.58 g/mol
LogP6.29
Rot. Bonds6

About 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile

2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 170291014) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
PubChem CID170291014
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
SMILESC=C(O)[C@@H]1COCCN1Cc1cc(C)c(/C=C/c2cccc(-c3ccccc3)c2C#N)cc1C
InChIInChI=1S/C30H30N2O2/c1-21-17-27(19-32-14-15-34-20-30(32)23(3)33)22(2)16-26(21)13-12-25-10-7-11-28(29(25)18-31)24-8-5-4-6-9-24/h4-13,16-17,30,33H,3,14-15,19-20H2,1-2H3/b13-12+/t30-/m0/s1
InChIKeyIGPNKQDRSRTLIZ-AMYCCCOXSA-N
XLogP6.29
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile (CID 170291014) is 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile is C=C(O)[C@@H]1COCCN1Cc1cc(C)c(/C=C/c2cccc(-c3ccccc3)c2C#N)cc1C.
What is the InChIKey of 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is IGPNKQDRSRTLIZ-AMYCCCOXSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-21-17-27(19-32-14-15-34-20-30(32)23(3)33)22(2)16-26(21)13-12-25-10-7-11-28(29(25)18-31)24-8-5-4-6-9-24/h4-13,16-17,30,33H,3,14-15,19-20H2,1-2H3/b13-12+/t30-/m0/s1.
What are the key properties of 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 450.58 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 170291014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).