N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide

C41H36N2O5 — CID 24773534

IUPACN-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(C=O)cc1
InChIInChI=1S/C41H36N2O5/c1-2-42-41(45)39-38(33-21-19-30(26-44)20-22-33)40(48-43-39)35-24-34(23-18-29-12-6-3-7-13-29)36(46-27-31-14-8-4-9-15-31)25-37(35)47-28-32-16-10-5-11-17-32/h3-17,19-22,24-26H,2,18,23,27-28H2,1H3,(H,42,45)
InChIKeyOBIZPOIBEOEIAW-UHFFFAOYSA-N
MW636.75 g/mol
LogP8.51
Rot. Bonds14

About N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide

N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 24773534) has the molecular formula C41H36N2O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID24773534
Molecular FormulaC41H36N2O5
Molecular Weight636.75 g/mol
Exact Mass636.26
IUPAC NameN-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(C=O)cc1
InChIInChI=1S/C41H36N2O5/c1-2-42-41(45)39-38(33-21-19-30(26-44)20-22-33)40(48-43-39)35-24-34(23-18-29-12-6-3-7-13-29)36(46-27-31-14-8-4-9-15-31)25-37(35)47-28-32-16-10-5-11-17-32/h3-17,19-22,24-26H,2,18,23,27-28H2,1H3,(H,42,45)
InChIKeyOBIZPOIBEOEIAW-UHFFFAOYSA-N
XLogP8.51
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24773881
N-ethyl-5-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 24773624
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
N-ethyl-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24773353
5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-formylphenyl)-1,2-oxazole-3-carboxamide;5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 157463878
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 135265032
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(2-ethyltetrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 67374989
5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-4-(4-formylphenyl)-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-4-iodo-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 157137978
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide
CID 67375076
4-bromo-N-ethyl-5-[5-(2-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24774044
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107
N-[4-(4-methoxyphenyl)-3-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazol-5-yl]acetamide
CID 141355277

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide (CID 24773534) is N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(C=O)cc1.
What is the InChIKey of N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is OBIZPOIBEOEIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O5/c1-2-42-41(45)39-38(33-21-19-30(26-44)20-22-33)40(48-43-39)35-24-34(23-18-29-12-6-3-7-13-29)36(46-27-31-14-8-4-9-15-31)25-37(35)47-28-32-16-10-5-11-17-32/h3-17,19-22,24-26H,2,18,23,27-28H2,1H3,(H,42,45).
What are the key properties of N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 636.75 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24773534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).