N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide

C40H40N4O2 — CID 58721243

IUPACN-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide
SMILESC=C(C)C(=O)NC(CCCCCCCCCC)C(=O)Nc1cc(C#Cc2ccc(C#N)cc2)ccc1C#Cc1ccc(C#N)cc1
InChIInChI=1S/C40H40N4O2/c1-4-5-6-7-8-9-10-11-12-37(43-39(45)30(2)3)40(46)44-38-27-33(18-13-31-14-19-34(28-41)20-15-31)24-26-36(38)25-23-32-16-21-35(29-42)22-17-32/h14-17,19-22,24,26-27,37H,2,4-12H2,1,3H3,(H,43,45)(H,44,46)
InChIKeyQOMKPGCKPRMNPM-UHFFFAOYSA-N
MW608.79 g/mol
LogP7.76
Rot. Bonds13

About N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide

N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide (PubChem CID 58721243) has the molecular formula C40H40N4O2 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide.

Molecular Properties

Compound NameN-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide
PubChem CID58721243
Molecular FormulaC40H40N4O2
Molecular Weight608.79 g/mol
Exact Mass608.32
IUPAC NameN-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide
SMILESC=C(C)C(=O)NC(CCCCCCCCCC)C(=O)Nc1cc(C#Cc2ccc(C#N)cc2)ccc1C#Cc1ccc(C#N)cc1
InChIInChI=1S/C40H40N4O2/c1-4-5-6-7-8-9-10-11-12-37(43-39(45)30(2)3)40(46)44-38-27-33(18-13-31-14-19-34(28-41)20-15-31)24-26-36(38)25-23-32-16-21-35(29-42)22-17-32/h14-17,19-22,24,26-27,37H,2,4-12H2,1,3H3,(H,43,45)(H,44,46)
InChIKeyQOMKPGCKPRMNPM-UHFFFAOYSA-N
XLogP7.76
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide?
The IUPAC name of N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide (CID 58721243) is N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide.
What is the SMILES notation for N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide?
The canonical SMILES for N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide is C=C(C)C(=O)NC(CCCCCCCCCC)C(=O)Nc1cc(C#Cc2ccc(C#N)cc2)ccc1C#Cc1ccc(C#N)cc1.
What is the InChIKey of N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide?
The InChIKey is QOMKPGCKPRMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O2/c1-4-5-6-7-8-9-10-11-12-37(43-39(45)30(2)3)40(46)44-38-27-33(18-13-31-14-19-34(28-41)20-15-31)24-26-36(38)25-23-32-16-21-35(29-42)22-17-32/h14-17,19-22,24,26-27,37H,2,4-12H2,1,3H3,(H,43,45)(H,44,46).
What are the key properties of N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide?
N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide has a molecular weight of 608.79 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide is sourced from PubChem (CID 58721243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).