4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one

C28H28N2O4 — CID 67813431

IUPAC4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one
SMILESO=C1N=C(C2CCN(Cc3ccccc3C(c3ccc(O)cc3)c3ccc(O)cc3)CC2)CO1
InChIInChI=1S/C28H28N2O4/c31-23-9-5-20(6-10-23)27(21-7-11-24(32)12-8-21)25-4-2-1-3-22(25)17-30-15-13-19(14-16-30)26-18-34-28(33)29-26/h1-12,19,27,31-32H,13-18H2
InChIKeyDSDAGYVMXWPVRT-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.08
Rot. Bonds6

About 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one

4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one (PubChem CID 67813431) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one
PubChem CID67813431
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one
SMILESO=C1N=C(C2CCN(Cc3ccccc3C(c3ccc(O)cc3)c3ccc(O)cc3)CC2)CO1
InChIInChI=1S/C28H28N2O4/c31-23-9-5-20(6-10-23)27(21-7-11-24(32)12-8-21)25-4-2-1-3-22(25)17-30-15-13-19(14-16-30)26-18-34-28(33)29-26/h1-12,19,27,31-32H,13-18H2
InChIKeyDSDAGYVMXWPVRT-UHFFFAOYSA-N
XLogP5.08
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-1,3-oxazol-2-one
CID 67813423
4-[[2-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol
CID 57217646
4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
CID 54224087
1-[(2-propan-2-ylphenyl)methyl]piperidin-4-one
CID 58774771
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
2-[(4-phenylpiperidin-1-yl)methyl]-4-pyridin-2-ylphenol
CID 135906345
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
CID 117436283
N-cycloheptyl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 30137317
2,2-diphenyl-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 990920
3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
CID 56746397

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one?
The IUPAC name of 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one (CID 67813431) is 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one?
The canonical SMILES for 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one is O=C1N=C(C2CCN(Cc3ccccc3C(c3ccc(O)cc3)c3ccc(O)cc3)CC2)CO1.
What is the InChIKey of 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one?
The InChIKey is DSDAGYVMXWPVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-23-9-5-20(6-10-23)27(21-7-11-24(32)12-8-21)25-4-2-1-3-22(25)17-30-15-13-19(14-16-30)26-18-34-28(33)29-26/h1-12,19,27,31-32H,13-18H2.
What are the key properties of 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one?
4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one has a molecular weight of 456.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[bis(4-hydroxyphenyl)methyl]phenyl]methyl]piperidin-4-yl]-5H-1,3-oxazol-2-one is sourced from PubChem (CID 67813431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).