4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile

C26H24ClNO — CID 57435573

IUPAC4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)C23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)cc1
InChIInChI=1S/C26H24ClNO/c27-23-8-6-22(7-9-23)25-12-20-11-21(13-25)15-26(14-20,17-25)24(29)10-5-18-1-3-19(16-28)4-2-18/h1-10,20-21H,11-15,17H2/b10-5+
InChIKeyVQFBTSQPNUAWOE-BJMVGYQFSA-N
MW401.94 g/mol
LogP6.33
Rot. Bonds4

About 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 57435573) has the molecular formula C26H24ClNO and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID57435573
Molecular FormulaC26H24ClNO
Molecular Weight401.94 g/mol
Exact Mass401.15
IUPAC Name4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)C23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)cc1
InChIInChI=1S/C26H24ClNO/c27-23-8-6-22(7-9-23)25-12-20-11-21(13-25)15-26(14-20,17-25)24(29)10-5-18-1-3-19(16-28)4-2-18/h1-10,20-21H,11-15,17H2/b10-5+
InChIKeyVQFBTSQPNUAWOE-BJMVGYQFSA-N
XLogP6.33
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile (CID 57435573) is 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)C23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)cc1.
What is the InChIKey of 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is VQFBTSQPNUAWOE-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H24ClNO/c27-23-8-6-22(7-9-23)25-12-20-11-21(13-25)15-26(14-20,17-25)24(29)10-5-18-1-3-19(16-28)4-2-18/h1-10,20-21H,11-15,17H2/b10-5+.
What are the key properties of 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 401.94 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 57435573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).