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

C26H26FNO4 — CID 135340814

IUPACN-[4-(4-fluorophenyl)-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(F)cc2)=C(C)C1=O
InChIInChI=1S/C26H26FNO4/c1-15-16(2)25(31)23(17(3)24(15)30)20(18-10-12-19(27)13-11-18)8-6-14-28-26(32)21-7-4-5-9-22(21)29/h4-5,7,9-13,20,29H,6,8,14H2,1-3H3,(H,28,32)
InChIKeyYOWHZVLTUQJNNL-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.63
Rot. Bonds7

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

N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide (PubChem CID 135340814) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
PubChem CID135340814
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC NameN-[4-(4-fluorophenyl)-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(F)cc2)=C(C)C1=O
InChIInChI=1S/C26H26FNO4/c1-15-16(2)25(31)23(17(3)24(15)30)20(18-10-12-19(27)13-11-18)8-6-14-28-26(32)21-7-4-5-9-22(21)29/h4-5,7,9-13,20,29H,6,8,14H2,1-3H3,(H,28,32)
InChIKeyYOWHZVLTUQJNNL-UHFFFAOYSA-N
XLogP4.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[4-(4-cyanophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
CID 135340847
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
4-fluoro-2-hydroxy-N-(4-methylpentyl)benzamide
CID 103829717
N-[4-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-4-phenylbutyl]-2-hydroxybenzamide
CID 135354271
2-fluoro-N-(4-methylpentyl)benzamide
CID 60738338
N-[4,4-bis(4-fluorophenyl)butyl]-2-(methylamino)acetamide
CID 18418681
2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665726
2-hydroxy-N-(4-sulfanylhexadecyl)benzamide
CID 88819148
disodium;ethanol;hydride;10-[(2-hydroxybenzoyl)amino]decanoic acid
CID 173066251
2-hydroxy-N-(10-oxoundecyl)benzamide
CID 21335630
3-[(2-hydroxybenzoyl)amino]propyl-trimethylazanium iodide
CID 17387279

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide (CID 135340814) is N-[4-(4-fluorophenyl)-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-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-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(F)cc2)=C(C)C1=O.
What is the InChIKey of N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
The InChIKey is YOWHZVLTUQJNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-15-16(2)25(31)23(17(3)24(15)30)20(18-10-12-19(27)13-11-18)8-6-14-28-26(32)21-7-4-5-9-22(21)29/h4-5,7,9-13,20,29H,6,8,14H2,1-3H3,(H,28,32).
What are the key properties of N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?
N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide has a molecular weight of 435.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide is sourced from PubChem (CID 135340814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).