N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H19Cl2FN2O4 — CID 52700850

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIInChI=1S/C21H19Cl2FN2O4/c1-4-29-20-14(23)8-12(9-16(20)28-3)10-25-21(27)17-11(2)30-26-19(17)18-13(22)6-5-7-15(18)24/h5-9H,4,10H2,1-3H3,(H,25,27)
InChIKeyDAFBETOHPKYFAC-UHFFFAOYSA-N
MW453.30 g/mol
LogP5.43
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 52700850) has the molecular formula C21H19Cl2FN2O4 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID52700850
Molecular FormulaC21H19Cl2FN2O4
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIInChI=1S/C21H19Cl2FN2O4/c1-4-29-20-14(23)8-12(9-16(20)28-3)10-25-21(27)17-11(2)30-26-19(17)18-13(22)6-5-7-15(18)24/h5-9H,4,10H2,1-3H3,(H,25,27)
InChIKeyDAFBETOHPKYFAC-UHFFFAOYSA-N
XLogP5.43
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
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-[(3-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209822
3-(2-chloro-6-fluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 33305648
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805827
3-(2-chloro-6-fluorophenyl)-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60535659
3-(2,6-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 56807943
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 52700850) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCOc1c(Cl)cc(CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is DAFBETOHPKYFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O4/c1-4-29-20-14(23)8-12(9-16(20)28-3)10-25-21(27)17-11(2)30-26-19(17)18-13(22)6-5-7-15(18)24/h5-9H,4,10H2,1-3H3,(H,25,27).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 52700850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).