N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide

C27H26N2O4 — CID 135340847

IUPACN-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
SMILESCC1=C(C)C(=O)C(C(CCCNC(=O)c2ccccc2O)c2ccc(C#N)cc2)=C(C)C1=O
InChIInChI=1S/C27H26N2O4/c1-16-17(2)26(32)24(18(3)25(16)31)21(20-12-10-19(15-28)11-13-20)8-6-14-29-27(33)22-7-4-5-9-23(22)30/h4-5,7,9-13,21,30H,6,8,14H2,1-3H3,(H,29,33)
InChIKeyARTNMMNPQYPJIA-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.36
Rot. Bonds7

About N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide

N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide (PubChem CID 135340847) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
PubChem CID135340847
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC NameN-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
SMILESCC1=C(C)C(=O)C(C(CCCNC(=O)c2ccccc2O)c2ccc(C#N)cc2)=C(C)C1=O
InChIInChI=1S/C27H26N2O4/c1-16-17(2)26(32)24(18(3)25(16)31)21(20-12-10-19(15-28)11-13-20)8-6-14-29-27(33)22-7-4-5-9-23(22)30/h4-5,7,9-13,21,30H,6,8,14H2,1-3H3,(H,29,33)
InChIKeyARTNMMNPQYPJIA-UHFFFAOYSA-N
XLogP4.36
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
CID 135340814
N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
CID 135340827
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
2-hydroxy-N-(4-sulfanylhexadecyl)benzamide
CID 88819148
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
4-cyano-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 96568296
4-(4-oxo-1-phenylpentyl)benzonitrile
CID 162418446
2-hydroxy-N-(10-oxoundecyl)benzamide
CID 21335630
3-[(2-hydroxybenzoyl)amino]propyl-trimethylazanium iodide
CID 17387279
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide (CID 135340847) is N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide is CC1=C(C)C(=O)C(C(CCCNC(=O)c2ccccc2O)c2ccc(C#N)cc2)=C(C)C1=O.
What is the InChIKey of N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
The InChIKey is ARTNMMNPQYPJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-16-17(2)26(32)24(18(3)25(16)31)21(20-12-10-19(15-28)11-13-20)8-6-14-29-27(33)22-7-4-5-9-23(22)30/h4-5,7,9-13,21,30H,6,8,14H2,1-3H3,(H,29,33).
What are the key properties of N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide is sourced from PubChem (CID 135340847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).