N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide

C26H22FNO3 — CID 18568810

IUPACN-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide
SMILESCC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4F)ccc3o2)cc1
InChIInChI=1S/C26H22FNO3/c1-26(2,3)17-10-8-16(9-11-17)24-15-22(29)20-14-18(12-13-23(20)31-24)28-25(30)19-6-4-5-7-21(19)27/h4-15H,1-3H3,(H,28,30)
InChIKeyAZTBSTWTWIOZMD-UHFFFAOYSA-N
MW415.46 g/mol
LogP6.15
Rot. Bonds3

About N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide

N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide (PubChem CID 18568810) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide
PubChem CID18568810
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC NameN-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide
SMILESCC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4F)ccc3o2)cc1
InChIInChI=1S/C26H22FNO3/c1-26(2,3)17-10-8-16(9-11-17)24-15-22(29)20-14-18(12-13-23(20)31-24)28-25(30)19-6-4-5-7-21(19)27/h4-15H,1-3H3,(H,28,30)
InChIKeyAZTBSTWTWIOZMD-UHFFFAOYSA-N
XLogP6.15
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide
CID 27532214
N-[2-(2-fluorophenyl)-4-oxochromen-6-yl]-2-methylbenzamide
CID 18568712
2-methoxy-N-[2-(4-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568744
2-chloro-N-[2-(2-fluorophenyl)-4-oxochromen-6-yl]benzamide
CID 18568768
2-bromo-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568849
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
N-[2-(4-fluorophenyl)-4-oxochromen-6-yl]furan-2-carboxamide
CID 18568670
4-chloro-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]benzamide
CID 27532654
N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568672
4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
2,3,4-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 108730692
2-methoxy-N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568743

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide (CID 18568810) is N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide is CC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4F)ccc3o2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide?
The InChIKey is AZTBSTWTWIOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-26(2,3)17-10-8-16(9-11-17)24-15-22(29)20-14-18(12-13-23(20)31-24)28-25(30)19-6-4-5-7-21(19)27/h4-15H,1-3H3,(H,28,30).
What are the key properties of N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide?
N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide has a molecular weight of 415.46 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 18568810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).