3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide

C20H17ClFN3O4 — CID 26261602

IUPAC3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C20H17ClFN3O4/c1-3-28-13-9-7-12(8-10-13)19(26)23-24-20(27)16-11(2)29-25-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCQOXDYMZKWAWRY-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.92
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide

3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 26261602) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID26261602
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C20H17ClFN3O4/c1-3-28-13-9-7-12(8-10-13)19(26)23-24-20(27)16-11(2)29-25-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCQOXDYMZKWAWRY-UHFFFAOYSA-N
XLogP3.92
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.92
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)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26259312
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 27894657
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2,6-dichlorophenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 55572324
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'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26311764
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
2-(4-fluorophenoxy)ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825415
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
CID 9187610
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 52700850

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide (CID 26261602) is 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide is CCOc1ccc(C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is CQOXDYMZKWAWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-3-28-13-9-7-12(8-10-13)19(26)23-24-20(27)16-11(2)29-25-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 417.82 g/mol, XLogP of 3.92, 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'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 26261602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).