5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C31H33N3O5 — CID 135430826

IUPAC5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C31H33N3O5/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37)
InChIKeyNBORIEUQDSFVFQ-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.79
Rot. Bonds9

About 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135430826) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135430826
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C31H33N3O5/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37)
InChIKeyNBORIEUQDSFVFQ-UHFFFAOYSA-N
XLogP4.79
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 135430826) is 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NBORIEUQDSFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37).
What are the key properties of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135430826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).