2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide

C30H28N2O5 — CID 71247059

IUPAC2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1cc(O)ccc1C(NC(=O)Cc1ccc2oc(C(O)c3c(C)noc3C)cc2c1)c1ccccc1
InChIInChI=1S/C30H28N2O5/c1-17-13-23(33)10-11-24(17)29(21-7-5-4-6-8-21)31-27(34)15-20-9-12-25-22(14-20)16-26(36-25)30(35)28-18(2)32-37-19(28)3/h4-14,16,29-30,33,35H,15H2,1-3H3,(H,31,34)
InChIKeyAFANABUSRKSHGN-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.58
Rot. Bonds7

About 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 71247059) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
PubChem CID71247059
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1cc(O)ccc1C(NC(=O)Cc1ccc2oc(C(O)c3c(C)noc3C)cc2c1)c1ccccc1
InChIInChI=1S/C30H28N2O5/c1-17-13-23(33)10-11-24(17)29(21-7-5-4-6-8-21)31-27(34)15-20-9-12-25-22(14-20)16-26(36-25)30(35)28-18(2)32-37-19(28)3/h4-14,16,29-30,33,35H,15H2,1-3H3,(H,31,34)
InChIKeyAFANABUSRKSHGN-UHFFFAOYSA-N
XLogP5.58
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide (CID 71247059) is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide is Cc1cc(O)ccc1C(NC(=O)Cc1ccc2oc(C(O)c3c(C)noc3C)cc2c1)c1ccccc1.
What is the InChIKey of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is AFANABUSRKSHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-17-13-23(33)10-11-24(17)29(21-7-5-4-6-8-21)31-27(34)15-20-9-12-25-22(14-20)16-26(36-25)30(35)28-18(2)32-37-19(28)3/h4-14,16,29-30,33,35H,15H2,1-3H3,(H,31,34).
What are the key properties of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide?
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 496.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 71247059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).