[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate

C26H25NO2 — CID 39112941

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1
InChIInChI=1S/C26H25NO2/c27-17-23(22-4-2-1-3-5-22)13-18-6-8-24(9-7-18)29-25(28)26-14-19-10-20(15-26)12-21(11-19)16-26/h1-9,13,19-21H,10-12,14-16H2/b23-13-
InChIKeyMXRCFMLJDWKYSK-QRVIBDJDSA-N
MW383.49 g/mol
LogP5.87
Rot. Bonds4

About [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate (PubChem CID 39112941) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
PubChem CID39112941
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1
InChIInChI=1S/C26H25NO2/c27-17-23(22-4-2-1-3-5-22)13-18-6-8-24(9-7-18)29-25(28)26-14-19-10-20(15-26)12-21(11-19)16-26/h1-9,13,19-21H,10-12,14-16H2/b23-13-
InChIKeyMXRCFMLJDWKYSK-QRVIBDJDSA-N
XLogP5.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-Cyanophenyl trans-4-pentylcyclohexanecarboxylate
CID 112844
(1,1'-Biphenyl)-4-carboxylic acid, 4'-heptyl-, 4'-cyano(1,1'-biphenyl)-4-yl ester
CID 175303
p-Cyanophenyl trans-p-(4-pentylcyclohexyl)benzoate
CID 175308
Cyclohexanecarboxylic acid, 4-propyl-, 4-cyanophenyl ester, trans-
CID 112842
3-Adamantanecarboxylic acid, m-tolyl ester
CID 51830
3-Adamantanecarboxylic acid, phenyl ester
CID 37281
4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate
CID 13643745
4-(trans-4-Propylcyclohexyl)phenyl-trans-(4-propylcyclohexyl)cyclohexanecarboxylate
CID 14227512
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-cyanophenyl ester
CID 103485
Cyclohexanecarboxylic acid, 4-heptyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester, trans-
CID 6455447
trans-4'-Cyano(1,1'-biphenyl)-4-yl 4-ethylcyclohexanecarboxylate
CID 171826
Eugenyl 1-adamantylmethanoate
CID 4916755

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate (CID 39112941) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate is N#C/C(=C/c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate?
The InChIKey is MXRCFMLJDWKYSK-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H25NO2/c27-17-23(22-4-2-1-3-5-22)13-18-6-8-24(9-7-18)29-25(28)26-14-19-10-20(15-26)12-21(11-19)16-26/h1-9,13,19-21H,10-12,14-16H2/b23-13-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate?
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 39112941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).