N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide

C29H38N2O3 — CID 101164201

IUPACN-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C#N)ccc2=O)cc1
InChIInChI=1S/C29H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-34-26-18-16-25(17-19-26)29(33)31-27-20-14-24(23-30)15-21-28(27)32/h14-21H,2-13,22H2,1H3,(H,31,32,33)
InChIKeyPXJOQWUUUMCVDF-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.25
Rot. Bonds16

About N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide

N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide (PubChem CID 101164201) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide.

Molecular Properties

Compound NameN-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
PubChem CID101164201
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC NameN-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C#N)ccc2=O)cc1
InChIInChI=1S/C29H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-34-26-18-16-25(17-19-26)29(33)31-27-20-14-24(23-30)15-21-28(27)32/h14-21H,2-13,22H2,1H3,(H,31,32,33)
InChIKeyPXJOQWUUUMCVDF-UHFFFAOYSA-N
XLogP7.25
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
CID 102304538
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
4-decoxybenzonitrile
CID 19021371
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
4-heptoxy-N-methylbenzamide
CID 3291691
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide?
The IUPAC name of N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide (CID 101164201) is N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide.
What is the SMILES notation for N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide?
The canonical SMILES for N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C#N)ccc2=O)cc1.
What is the InChIKey of N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide?
The InChIKey is PXJOQWUUUMCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-34-26-18-16-25(17-19-26)29(33)31-27-20-14-24(23-30)15-21-28(27)32/h14-21H,2-13,22H2,1H3,(H,31,32,33).
What are the key properties of N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide?
N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide has a molecular weight of 462.63 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide is sourced from PubChem (CID 101164201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).