N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C21H11ClF4N2O3 — CID 17110595

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(F)c1F
InChIInChI=1S/C21H11ClF4N2O3/c1-30-19-17(25)15(23)14(16(24)18(19)26)20(29)27-11-5-2-9(3-6-11)21-28-12-8-10(22)4-7-13(12)31-21/h2-8H,1H3,(H,27,29)
InChIKeyZLACVOATCOTJJG-UHFFFAOYSA-N
MW450.78 g/mol
LogP5.97
Rot. Bonds4

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17110595) has the molecular formula C21H11ClF4N2O3 and a molecular weight of 450.78 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17110595
Molecular FormulaC21H11ClF4N2O3
Molecular Weight450.78 g/mol
Exact Mass450.04
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(F)c1F
InChIInChI=1S/C21H11ClF4N2O3/c1-30-19-17(25)15(23)14(16(24)18(19)26)20(29)27-11-5-2-9(3-6-11)21-28-12-8-10(22)4-7-13(12)31-21/h2-8H,1H3,(H,27,29)
InChIKeyZLACVOATCOTJJG-UHFFFAOYSA-N
XLogP5.97
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110623
2,3,4,5,6-pentafluoro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4135318
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17110594
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-fluorobenzamide
CID 1205346
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17110986
3-chloro-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4672892
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3363557
5-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1367150
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17162616
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17110595) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(F)c1F.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is ZLACVOATCOTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N2O3/c1-30-19-17(25)15(23)14(16(24)18(19)26)20(29)27-11-5-2-9(3-6-11)21-28-12-8-10(22)4-7-13(12)31-21/h2-8H,1H3,(H,27,29).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 450.78 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17110595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).