N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide

C21H20ClFN2O4 — CID 53413710

IUPACN-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
SMILESCOc1ccc(CCN(C=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIInChI=1S/C21H20ClFN2O4/c1-13-21(20(24-29-13)19-15(22)5-4-6-16(19)23)25(12-26)10-9-14-7-8-17(27-2)18(11-14)28-3/h4-8,11-12H,9-10H2,1-3H3
InChIKeyXKRQJAYHZPRIQC-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.67
Rot. Bonds8

About N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide

N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide (PubChem CID 53413710) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide.

Molecular Properties

Compound NameN-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
PubChem CID53413710
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC NameN-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
SMILESCOc1ccc(CCN(C=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIInChI=1S/C21H20ClFN2O4/c1-13-21(20(24-29-13)19-15(22)5-4-6-16(19)23)25(12-26)10-9-14-7-8-17(27-2)18(11-14)28-3/h4-8,11-12H,9-10H2,1-3H3
InChIKeyXKRQJAYHZPRIQC-UHFFFAOYSA-N
XLogP4.67
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CID 53432866
2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
CID 44765523
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1070606
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 52700850
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide
CID 53432875
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376281
3-(2-chloro-6-fluorophenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26311764
3-(2,6-dichlorophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 177376733
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129473
3-(2-chloro-6-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46590142
3-(2-chloro-6-fluorophenyl)-N-ethyl-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78855421
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide?
The IUPAC name of N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide (CID 53413710) is N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide.
What is the SMILES notation for N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide?
The canonical SMILES for N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide is COc1ccc(CCN(C=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC.
What is the InChIKey of N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide?
The InChIKey is XKRQJAYHZPRIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-13-21(20(24-29-13)19-15(22)5-4-6-16(19)23)25(12-26)10-9-14-7-8-17(27-2)18(11-14)28-3/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide?
N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide has a molecular weight of 418.85 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide is sourced from PubChem (CID 53413710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).