[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate

C32H31NO3 — CID 67746942

IUPAC[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CC2CCCC=C2c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)o2)c1
InChIInChI=1S/C32H31NO3/c1-21-11-15-25(16-12-21)30-31(26-17-13-22(2)14-18-26)36-32(33-30)29-10-5-4-8-27(29)19-24-7-6-9-28(20-24)35-23(3)34/h6-7,9-18,20,27H,4-5,8,19H2,1-3H3
InChIKeyGXGPTUHQONNABR-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.98
Rot. Bonds6

About [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate

[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate (PubChem CID 67746942) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate
PubChem CID67746942
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Name[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CC2CCCC=C2c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)o2)c1
InChIInChI=1S/C32H31NO3/c1-21-11-15-25(16-12-21)30-31(26-17-13-22(2)14-18-26)36-32(33-30)29-10-5-4-8-27(29)19-24-7-6-9-28(20-24)35-23(3)34/h6-7,9-18,20,27H,4-5,8,19H2,1-3H3
InChIKeyGXGPTUHQONNABR-UHFFFAOYSA-N
XLogP7.98
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate?
The IUPAC name of [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate (CID 67746942) is [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate is CC(=O)Oc1cccc(CC2CCCC=C2c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)o2)c1.
What is the InChIKey of [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate?
The InChIKey is GXGPTUHQONNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-21-11-15-25(16-12-21)30-31(26-17-13-22(2)14-18-26)36-32(33-30)29-10-5-4-8-27(29)19-24-7-6-9-28(20-24)35-23(3)34/h6-7,9-18,20,27H,4-5,8,19H2,1-3H3.
What are the key properties of [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate?
[3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate has a molecular weight of 477.60 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]cyclohex-2-en-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 67746942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).