[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate

C26H24N2O2 — CID 129319028

IUPAC[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
SMILESCC(Cc1ccc(OC#N)cc1)c1cccc(C(C)Cc2ccc(OC#N)cc2)c1
InChIInChI=1S/C26H24N2O2/c1-19(14-21-6-10-25(11-7-21)29-17-27)23-4-3-5-24(16-23)20(2)15-22-8-12-26(13-9-22)30-18-28/h3-13,16,19-20H,14-15H2,1-2H3
InChIKeyNASPOVMUGWQHAW-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.10
Rot. Bonds8

About [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate

[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate (PubChem CID 129319028) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
PubChem CID129319028
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
SMILESCC(Cc1ccc(OC#N)cc1)c1cccc(C(C)Cc2ccc(OC#N)cc2)c1
InChIInChI=1S/C26H24N2O2/c1-19(14-21-6-10-25(11-7-21)29-17-27)23-4-3-5-24(16-23)20(2)15-22-8-12-26(13-9-22)30-18-28/h3-13,16,19-20H,14-15H2,1-2H3
InChIKeyNASPOVMUGWQHAW-UHFFFAOYSA-N
XLogP6.10
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-di(propan-2-yl)benzene;phenyl cyanate
CID 159209579
[4-(2-trichlorosilylpropyl)phenyl] cyanate
CID 22003189
[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
CID 153352200
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
1,4-bis(2-phenylpropyl)benzene
CID 19376086
[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate
CID 143677108
1-ethyl-3-(1-phenylpropan-2-yl)benzene
CID 91139007
3-[4-[2-[4-(3-aminophenoxy)phenyl]propyl]phenoxy]aniline
CID 18363747
diethyl 2-[(4-cyanatophenyl)methyl]propanedioate
CID 71321170
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
1-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)propyl]benzene
CID 155096208
4-[(2R)-2-(3-aminophenyl)propyl]phenol
CID 174733885

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate?
The IUPAC name of [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate (CID 129319028) is [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate.
What is the SMILES notation for [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate?
The canonical SMILES for [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate is CC(Cc1ccc(OC#N)cc1)c1cccc(C(C)Cc2ccc(OC#N)cc2)c1.
What is the InChIKey of [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate?
The InChIKey is NASPOVMUGWQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-19(14-21-6-10-25(11-7-21)29-17-27)23-4-3-5-24(16-23)20(2)15-22-8-12-26(13-9-22)30-18-28/h3-13,16,19-20H,14-15H2,1-2H3.
What are the key properties of [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate?
[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate has a molecular weight of 396.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate is sourced from PubChem (CID 129319028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).