3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one

C28H28N2O4 — CID 67813423

IUPAC3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one
SMILESO=c1occn1C1CCN(Cc2ccccc2C(c2ccc(O)cc2)c2ccc(O)cc2)CC1
InChIInChI=1S/C28H28N2O4/c31-24-9-5-20(6-10-24)27(21-7-11-25(32)12-8-21)26-4-2-1-3-22(26)19-29-15-13-23(14-16-29)30-17-18-34-28(30)33/h1-12,17-18,23,27,31-32H,13-16,19H2
InChIKeyWKOJWYWJIZUKIY-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.87
Rot. Bonds6

About 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one

3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one (PubChem CID 67813423) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one
PubChem CID67813423
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one
SMILESO=c1occn1C1CCN(Cc2ccccc2C(c2ccc(O)cc2)c2ccc(O)cc2)CC1
InChIInChI=1S/C28H28N2O4/c31-24-9-5-20(6-10-24)27(21-7-11-25(32)12-8-21)26-4-2-1-3-22(26)19-29-15-13-23(14-16-29)30-17-18-34-28(30)33/h1-12,17-18,23,27,31-32H,13-16,19H2
InChIKeyWKOJWYWJIZUKIY-UHFFFAOYSA-N
XLogP4.87
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one
CID 67813431
4-[[2-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol
CID 57217646
1-[(2-propan-2-ylphenyl)methyl]piperidin-4-one
CID 58774771
4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
CID 54224087
3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
CID 117436283
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550477
4-methyl-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]piperidine;oxalic acid
CID 2911508
N-butan-2-yl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 46949906
N-[(2R)-butan-2-yl]-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 795617
[1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42457414
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 71980057

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one?
The IUPAC name of 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one (CID 67813423) is 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one?
The canonical SMILES for 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one is O=c1occn1C1CCN(Cc2ccccc2C(c2ccc(O)cc2)c2ccc(O)cc2)CC1.
What is the InChIKey of 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one?
The InChIKey is WKOJWYWJIZUKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-24-9-5-20(6-10-24)27(21-7-11-25(32)12-8-21)26-4-2-1-3-22(26)19-29-15-13-23(14-16-29)30-17-18-34-28(30)33/h1-12,17-18,23,27,31-32H,13-16,19H2.
What are the key properties of 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one?
3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one has a molecular weight of 456.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one is sourced from PubChem (CID 67813423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).