N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide

C18H16FNO4 — CID 1254065

IUPACN-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)c3ccc(F)cc3)c(=O)oc2C1
InChIInChI=1S/C18H16FNO4/c1-18(2)8-14(21)12-7-13(17(23)24-15(12)9-18)20-16(22)10-3-5-11(19)6-4-10/h3-7H,8-9H2,1-2H3,(H,20,22)
InChIKeyAUWGEKFBZIRKLH-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.19
Rot. Bonds2

About N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide

N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide (PubChem CID 1254065) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide
PubChem CID1254065
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC NameN-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)c3ccc(F)cc3)c(=O)oc2C1
InChIInChI=1S/C18H16FNO4/c1-18(2)8-14(21)12-7-13(17(23)24-15(12)9-18)20-16(22)10-3-5-11(19)6-4-10/h3-7H,8-9H2,1-2H3,(H,20,22)
InChIKeyAUWGEKFBZIRKLH-UHFFFAOYSA-N
XLogP3.19
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2,5-dioxo-5,6,7,8-tetrahydro-2H-chromen-3-yl)benzenecarboxamide
CID 1483049
N-(2,5-dioxo-5,6,7,8-tetrahydro-2H-chromen-3-yl)-4-methylbenzenecarboxamide
CID 1483057
Benzamide, N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-
CID 2737848
Benzamide, N-(5-acetyl-6-methyl-2-oxo-2H-pyran-3-yl)-
CID 677972
Benzamide, N-(5,6,7,8-tetrahydro-2,5-dioxo-2H-1-benzopyran-3-yl)-
CID 3822112
Methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
CID 759162
ethyl 3-benzamido-2-oxo-6-(trifluoromethyl)-2H-pyran-5-carboxylate
CID 1475736
ethyl 3-[(4-methylbenzoyl)amino]-2-oxo-6-(trifluoromethyl)-2H-pyran-5-carboxylate
CID 1483062
4-methyl-N-(4-methyl-2-oxo-6-phenyl-2H-pyran-3-yl)benzenecarboxamide
CID 1484456
4-chloro-N-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)benzamide
CID 1473615
N-(5-acetyl-6-methyl-2-oxo-2H-pyran-3-yl)-3-(trifluoromethyl)benzenecarboxamide
CID 1475729
methyl 6-methyl-2-oxo-3-{[3-(trifluoromethyl)benzoyl]amino}-2H-pyran-5-carboxylate
CID 1475732

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide?
The IUPAC name of N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide (CID 1254065) is N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide?
The canonical SMILES for N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide is CC1(C)CC(=O)c2cc(NC(=O)c3ccc(F)cc3)c(=O)oc2C1.
What is the InChIKey of N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide?
The InChIKey is AUWGEKFBZIRKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-18(2)8-14(21)12-7-13(17(23)24-15(12)9-18)20-16(22)10-3-5-11(19)6-4-10/h3-7H,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide?
N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide has a molecular weight of 329.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl)-4-fluorobenzamide is sourced from PubChem (CID 1254065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).