5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide

C21H22ClN3O4 — CID 135749938

IUPAC5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C21H22ClN3O4/c1-4-23-21(28)19-18(13-7-5-12(6-8-13)11-25(2)3)20(29-24-19)14-9-15(22)17(27)10-16(14)26/h5-10,26-27H,4,11H2,1-3H3,(H,23,28)
InChIKeyWDXPCAFFWRLNMI-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.88
Rot. Bonds6

About 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide

5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135749938) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID135749938
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C21H22ClN3O4/c1-4-23-21(28)19-18(13-7-5-12(6-8-13)11-25(2)3)20(29-24-19)14-9-15(22)17(27)10-16(14)26/h5-10,26-27H,4,11H2,1-3H3,(H,23,28)
InChIKeyWDXPCAFFWRLNMI-UHFFFAOYSA-N
XLogP3.88
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide (CID 135749938) is 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(C)C)cc1.
What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is WDXPCAFFWRLNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-4-23-21(28)19-18(13-7-5-12(6-8-13)11-25(2)3)20(29-24-19)14-9-15(22)17(27)10-16(14)26/h5-10,26-27H,4,11H2,1-3H3,(H,23,28).
What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(dimethylamino)methyl]phenyl]-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135749938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).