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

C21H19ClFN3O4 — CID 26259312

IUPAC3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1
InChIInChI=1S/C21H19ClFN3O4/c1-11-7-12(2)9-14(8-11)29-10-17(27)24-25-21(28)18-13(3)30-26-20(18)19-15(22)5-4-6-16(19)23/h4-9H,10H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyRRNSCIUSIZRGCM-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.90
Rot. Bonds5

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

3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 26259312) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID26259312
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1
InChIInChI=1S/C21H19ClFN3O4/c1-11-7-12(2)9-14(8-11)29-10-17(27)24-25-21(28)18-13(3)30-26-20(18)19-15(22)5-4-6-16(19)23/h4-9H,10H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyRRNSCIUSIZRGCM-UHFFFAOYSA-N
XLogP3.90
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.90
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

3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472
3-(2,6-dichlorophenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 55572324
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26177283
2-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]acetohydrazide
CID 30544669
3-(2-chloro-6-fluorophenyl)-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60583795
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997
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'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26311764

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide (CID 26259312) is 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is RRNSCIUSIZRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-11-7-12(2)9-14(8-11)29-10-17(27)24-25-21(28)18-13(3)30-26-20(18)19-15(22)5-4-6-16(19)23/h4-9H,10H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 431.85 g/mol, XLogP of 3.90, 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-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 26259312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).