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

C22H13ClF4N2O3 — CID 17110986

IUPACN-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(C)cc4Cl)nc3c2)c(F)c1F
InChIInChI=1S/C22H13ClF4N2O3/c1-9-3-5-11(12(23)7-9)22-29-13-8-10(4-6-14(13)32-22)28-21(30)15-16(24)18(26)20(31-2)19(27)17(15)25/h3-8H,1-2H3,(H,28,30)
InChIKeyVELKGULJYBYVAU-UHFFFAOYSA-N
MW464.80 g/mol
LogP6.27
Rot. Bonds4

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

N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17110986) has the molecular formula C22H13ClF4N2O3 and a molecular weight of 464.80 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17110986
Molecular FormulaC22H13ClF4N2O3
Molecular Weight464.80 g/mol
Exact Mass464.06
IUPAC NameN-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(C)cc4Cl)nc3c2)c(F)c1F
InChIInChI=1S/C22H13ClF4N2O3/c1-9-3-5-11(12(23)7-9)22-29-13-8-10(4-6-14(13)32-22)28-21(30)15-16(24)18(26)20(31-2)19(27)17(15)25/h3-8H,1-2H3,(H,28,30)
InChIKeyVELKGULJYBYVAU-UHFFFAOYSA-N
XLogP6.27
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 2294657
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17110595
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619
2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4105266
2,3,4,5,6-pentafluoro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4135318
5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 4521394
2,3,5,6-tetrafluoro-4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110623
3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 121241160
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 1049602
2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 17316597
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3898636

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17110986) is N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(C)cc4Cl)nc3c2)c(F)c1F.
What is the InChIKey of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is VELKGULJYBYVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O3/c1-9-3-5-11(12(23)7-9)22-29-13-8-10(4-6-14(13)32-22)28-21(30)15-16(24)18(26)20(31-2)19(27)17(15)25/h3-8H,1-2H3,(H,28,30).
What are the key properties of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 464.80 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17110986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).