N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide

C21H21ClN2O5 — CID 135567372

IUPACN-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)
InChIKeyDXGLAMIYOFRRGF-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.07
Rot. Bonds4

About N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide

N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide (PubChem CID 135567372) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide
PubChem CID135567372
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC NameN-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)
InChIKeyDXGLAMIYOFRRGF-UHFFFAOYSA-N
XLogP5.07
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide (CID 135567372) is N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide is COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is DXGLAMIYOFRRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27).
What are the key properties of N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide?
N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 416.86 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135567372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).