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

C22H21ClFN3O5 — CID 26311764

IUPAC3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)ccc1OC(C)C
InChIInChI=1S/C22H21ClFN3O5/c1-11(2)31-16-9-8-13(10-17(16)30-4)21(28)25-26-22(29)18-12(3)32-27-20(18)19-14(23)6-5-7-15(19)24/h5-11H,1-4H3,(H,25,28)(H,26,29)
InChIKeyPHMITQPBJAJEIO-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.31
Rot. Bonds6

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

3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 26311764) has the molecular formula C22H21ClFN3O5 and a molecular weight of 461.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID26311764
Molecular FormulaC22H21ClFN3O5
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)ccc1OC(C)C
InChIInChI=1S/C22H21ClFN3O5/c1-11(2)31-16-9-8-13(10-17(16)30-4)21(28)25-26-22(29)18-12(3)32-27-20(18)19-14(23)6-5-7-15(19)24/h5-11H,1-4H3,(H,25,28)(H,26,29)
InChIKeyPHMITQPBJAJEIO-UHFFFAOYSA-N
XLogP4.31
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[2-(2,3-dimethylphenoxy)propanoyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 43006892
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
3-(2,6-dichlorophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 177376733
2,3-dichloro-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 26655741
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129473
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
2,4-dichloro-5-fluoro-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 46671748
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26259312
N-(3-chloro-4-methoxyphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55572102

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide (CID 26311764) is 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide is COc1cc(C(=O)NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)ccc1OC(C)C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is PHMITQPBJAJEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O5/c1-11(2)31-16-9-8-13(10-17(16)30-4)21(28)25-26-22(29)18-12(3)32-27-20(18)19-14(23)6-5-7-15(19)24/h5-11H,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 461.88 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 26311764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).