[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene

C26H25NO2 — CID 11188262

IUPAC[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene
SMILESC/C=C/[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O
InChIInChI=1S/C26H25NO2/c1-3-19-25(2,27-21-28)20-29-26(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-19H,20H2,1-2H3/b19-3+/t25-/m1/s1
InChIKeyLSFUQFAMANRFCP-RDLYDHCBSA-N
MW383.49 g/mol
LogP5.67
Rot. Bonds8

About [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene

[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene (PubChem CID 11188262) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene.

Molecular Properties

Compound Name[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene
PubChem CID11188262
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene
SMILESC/C=C/[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O
InChIInChI=1S/C26H25NO2/c1-3-19-25(2,27-21-28)20-29-26(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-19H,20H2,1-2H3/b19-3+/t25-/m1/s1
InChIKeyLSFUQFAMANRFCP-RDLYDHCBSA-N
XLogP5.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene?
The IUPAC name of [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene (CID 11188262) is [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene.
What is the SMILES notation for [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene?
The canonical SMILES for [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene is C/C=C/[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O.
What is the InChIKey of [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene?
The InChIKey is LSFUQFAMANRFCP-RDLYDHCBSA-N. The full InChI is InChI=1S/C26H25NO2/c1-3-19-25(2,27-21-28)20-29-26(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-19H,20H2,1-2H3/b19-3+/t25-/m1/s1.
What are the key properties of [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene?
[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene has a molecular weight of 383.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene is sourced from PubChem (CID 11188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).