2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide

C21H16F3NO3 — CID 152808883

IUPAC2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)NC2=CC(=O)CC=C2)cc1
InChIInChI=1S/C21H16F3NO3/c1-13-5-8-17(9-6-13)28-19-11-14(21(22,23)24)7-10-18(19)20(27)25-15-3-2-4-16(26)12-15/h2-3,5-12H,4H2,1H3,(H,25,27)
InChIKeySQDJAPPMYWXWFV-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.95
Rot. Bonds4

About 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide

2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide (PubChem CID 152808883) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide
PubChem CID152808883
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)NC2=CC(=O)CC=C2)cc1
InChIInChI=1S/C21H16F3NO3/c1-13-5-8-17(9-6-13)28-19-11-14(21(22,23)24)7-10-18(19)20(27)25-15-3-2-4-16(26)12-15/h2-3,5-12H,4H2,1H3,(H,25,27)
InChIKeySQDJAPPMYWXWFV-UHFFFAOYSA-N
XLogP4.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide
CID 152995096
2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
CID 147895425
2-(2-chloro-4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide;2-(2-fluoro-6-methoxyphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide;2-(2-methoxy-4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)benzamide
CID 158539711
4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
CID 161136525
5-chloro-2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)benzamide
CID 148566728
N-(2-hydroxy-1,2-dihydropyridin-4-yl)-4-(trifluoromethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide
CID 155416976
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide
CID 90034791
4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
CID 138748533
N-(3-chloro-5-methylphenyl)-2-hydroxy-4-(trifluoromethyl)benzamide
CID 167685587
2-[(2-methyl-3-pyridinyl)oxy]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide
CID 90034856

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide (CID 152808883) is 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide is Cc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)NC2=CC(=O)CC=C2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is SQDJAPPMYWXWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-13-5-8-17(9-6-13)28-19-11-14(21(22,23)24)7-10-18(19)20(27)25-15-3-2-4-16(26)12-15/h2-3,5-12H,4H2,1H3,(H,25,27).
What are the key properties of 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide?
2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 387.36 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 152808883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).