4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol

C28H30N2O7 — CID 145061017

IUPAC4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol
SMILESCC(C)N(C(=O)c1ccc(-c2ccco2)cc1)C(O)c1ccccc1OCc1cc(CC=O)no1.CO
InChIInChI=1S/C27H26N2O6.CH4O/c1-18(2)29(26(31)20-11-9-19(10-12-20)24-8-5-15-33-24)27(32)23-6-3-4-7-25(23)34-17-22-16-21(13-14-30)28-35-22;1-2/h3-12,14-16,18,27,32H,13,17H2,1-2H3;2H,1H3
InChIKeyTUWJBGHCQBNJCG-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.41
Rot. Bonds10

About 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol

4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol (PubChem CID 145061017) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol.

Molecular Properties

Compound Name4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol
PubChem CID145061017
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol
SMILESCC(C)N(C(=O)c1ccc(-c2ccco2)cc1)C(O)c1ccccc1OCc1cc(CC=O)no1.CO
InChIInChI=1S/C27H26N2O6.CH4O/c1-18(2)29(26(31)20-11-9-19(10-12-20)24-8-5-15-33-24)27(32)23-6-3-4-7-25(23)34-17-22-16-21(13-14-30)28-35-22;1-2/h3-12,14-16,18,27,32H,13,17H2,1-2H3;2H,1H3
InChIKeyTUWJBGHCQBNJCG-UHFFFAOYSA-N
XLogP4.41
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365945
1-Benzhydryl-4-{[5-(2-furyl)isoxazol-3-yl]carbonyl}piperazine
CID 3241968
(4E)-4-[furan-2-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2949787
N-Benzyl-2-{[5-(furan-2-YL)-1,2-oxazol-3-YL]methoxy}-N-methylacetamide
CID 20906374
2-ethoxy-N-((5-(furan-2-yl)isoxazol-3-yl)methyl)benzamide
CID 30607975
2-(5-(benzofuran-2-yl)isoxazol-3-yl)-N-(2-methoxybenzyl)acetamide
CID 30850566
5-(2-Furyl)isoxazol-3-yl 2-(4-methylphenyl)pyrrolidinyl ketone
CID 45925035
N-benzyl-5-(furan-2-yl)-N,3-dimethyl-1,2-oxazole-4-carboxamide
CID 46096834
2-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 30850528
4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-oxazol-3-yl]-N-(1,3-dihydroxypropan-2-yl)-2-fluorobenzamide
CID 118508373
N-[(4-fluorophenyl)methyl]-N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-2-methylpropanamide
CID 42823212
N-[(4-Fluorophenyl)methyl]-N-{[5-(furan-2-YL)-1,2-oxazol-3-YL]methyl}-4-methoxybenzamide
CID 51070819

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol?
The IUPAC name of 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol (CID 145061017) is 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol.
What is the SMILES notation for 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol?
The canonical SMILES for 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol is CC(C)N(C(=O)c1ccc(-c2ccco2)cc1)C(O)c1ccccc1OCc1cc(CC=O)no1.CO.
What is the InChIKey of 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol?
The InChIKey is TUWJBGHCQBNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6.CH4O/c1-18(2)29(26(31)20-11-9-19(10-12-20)24-8-5-15-33-24)27(32)23-6-3-4-7-25(23)34-17-22-16-21(13-14-30)28-35-22;1-2/h3-12,14-16,18,27,32H,13,17H2,1-2H3;2H,1H3.
What are the key properties of 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol?
4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol has a molecular weight of 506.56 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-N-[hydroxy-[2-[[3-(2-oxoethyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-N-propan-2-ylbenzamide;methanol is sourced from PubChem (CID 145061017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).