N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide

C22H17FN2O3 — CID 135610414

IUPACN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
SMILESCc1cc(C)c2oc(-c3cc(NC(=O)c4ccccc4F)ccc3O)nc2c1
InChIInChI=1S/C22H17FN2O3/c1-12-9-13(2)20-18(10-12)25-22(28-20)16-11-14(7-8-19(16)26)24-21(27)15-5-3-4-6-17(15)23/h3-11,26H,1-2H3,(H,24,27)
InChIKeyJRJZRCZWIISYAU-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.21
Rot. Bonds3

About N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide (PubChem CID 135610414) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
PubChem CID135610414
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
SMILESCc1cc(C)c2oc(-c3cc(NC(=O)c4ccccc4F)ccc3O)nc2c1
InChIInChI=1S/C22H17FN2O3/c1-12-9-13(2)20-18(10-12)25-22(28-20)16-11-14(7-8-19(16)26)24-21(27)15-5-3-4-6-17(15)23/h3-11,26H,1-2H3,(H,24,27)
InChIKeyJRJZRCZWIISYAU-UHFFFAOYSA-N
XLogP5.21
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-4-carboxamide
CID 135765722
2,3,5-tribromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]benzamide
CID 135765629
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dimethoxybenzamide
CID 135645410
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]acetamide
CID 711630
2-fluoro-N-[4-hydroxy-3-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 135477395
3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135775843
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999
3,5-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118511
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]pyridine-3-carboxamide
CID 135447235
N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,5-dimethylbenzamide
CID 19631384
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide (CID 135610414) is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide is Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccccc4F)ccc3O)nc2c1.
What is the InChIKey of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide?
The InChIKey is JRJZRCZWIISYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-12-9-13(2)20-18(10-12)25-22(28-20)16-11-14(7-8-19(16)26)24-21(27)15-5-3-4-6-17(15)23/h3-11,26H,1-2H3,(H,24,27).
What are the key properties of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide?
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide has a molecular weight of 376.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 135610414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).