5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide

C18H15N3O7 — CID 135566656

IUPAC5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
InChIKeyDAESMMVDEWYEKZ-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.20
Rot. Bonds6

About 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide

5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135566656) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID135566656
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
InChIKeyDAESMMVDEWYEKZ-UHFFFAOYSA-N
XLogP3.20
TPSA147.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nms-E973
CID 135566652
Ver-50589
CID 135446210
4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-ethyl-2,4-dihydroxyphenyl)-1,2-oxazole-3-carboxamide
CID 135404982
4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 135404994
N-ethyl-5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749950
N-ethyl-5-(5-ethyl-4-hydroxy-2-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749951
US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]isoxazole-3-carboxamide
CID 136013530
5-[2-[4-(dimethylamino)phenoxy]-4,6-dihydroxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
CID 136013680
5-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
CID 136219394
US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-{2-[4-(dimethylamino)phenoxy]-4,6-dihydroxyphenyl}isoxazole-3-carboxamide
CID 136254388
5-[2-[4-(dimethylamino)phenoxy]-4,6-dihydroxyphenyl]-N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 136254389
N-ethyl-5-(5-ethyl-2,4-dimethoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 24768322

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide (CID 135566656) is 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.
What is the InChIKey of 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is DAESMMVDEWYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24).
What are the key properties of 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide?
5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 385.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135566656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).