3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide

C21H22ClN3O4 — CID 75457095

IUPAC3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
SMILESCCOc1cc(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)cc(Cl)c1O
InChIInChI=1S/C21H22ClN3O4/c1-4-28-16-11-14(10-15(22)18(16)26)20(27)23-17(12(2)3)21-24-19(25-29-21)13-8-6-5-7-9-13/h5-12,17,26H,4H2,1-3H3,(H,23,27)
InChIKeyYGNMKZGVYVYTEA-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.62
Rot. Bonds7

About 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide

3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide (PubChem CID 75457095) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
PubChem CID75457095
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
SMILESCCOc1cc(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)cc(Cl)c1O
InChIInChI=1S/C21H22ClN3O4/c1-4-28-16-11-14(10-15(22)18(16)26)20(27)23-17(12(2)3)21-24-19(25-29-21)13-8-6-5-7-9-13/h5-12,17,26H,4H2,1-3H3,(H,23,27)
InChIKeyYGNMKZGVYVYTEA-UHFFFAOYSA-N
XLogP4.62
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 118984725
6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51126130
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
CID 47078876
2-(4-chlorophenoxy)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 83279735
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209
3-chloro-5-ethoxy-4-hydroxy-N-(1-naphthalen-2-ylethyl)benzamide
CID 112768599
1-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrazole-4-carboxamide
CID 95156422
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide
CID 51133661
5-(4-methylphenyl)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 118984655

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The IUPAC name of 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide (CID 75457095) is 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide.
What is the SMILES notation for 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The canonical SMILES for 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide is CCOc1cc(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)cc(Cl)c1O.
What is the InChIKey of 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The InChIKey is YGNMKZGVYVYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-4-28-16-11-14(10-15(22)18(16)26)20(27)23-17(12(2)3)21-24-19(25-29-21)13-8-6-5-7-9-13/h5-12,17,26H,4H2,1-3H3,(H,23,27).
What are the key properties of 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide has a molecular weight of 415.88 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide is sourced from PubChem (CID 75457095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).