3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide

C22H21ClFN3O4 — CID 43006892

IUPAC3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C
InChIInChI=1S/C22H21ClFN3O4/c1-11-7-5-10-17(12(11)2)30-14(4)21(28)25-26-22(29)18-13(3)31-27-20(18)19-15(23)8-6-9-16(19)24/h5-10,14H,1-4H3,(H,25,28)(H,26,29)
InChIKeyLFAPPYHCKIQHNU-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.29
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide

3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 43006892) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID43006892
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C
InChIInChI=1S/C22H21ClFN3O4/c1-11-7-5-10-17(12(11)2)30-14(4)21(28)25-26-22(29)18-13(3)31-27-20(18)19-15(23)8-6-9-16(19)24/h5-10,14H,1-4H3,(H,25,28)(H,26,29)
InChIKeyLFAPPYHCKIQHNU-UHFFFAOYSA-N
XLogP4.29
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26311764
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 42887837
2,5-dichloro-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 42996241
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
(2R)-2-(4-chlorophenoxy)-N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]propanehydrazide
CID 26250791

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide (CID 43006892) is 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1cccc(OC(C)C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is LFAPPYHCKIQHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-11-7-5-10-17(12(11)2)30-14(4)21(28)25-26-22(29)18-13(3)31-27-20(18)19-15(23)8-6-9-16(19)24/h5-10,14H,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 445.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 43006892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).