2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid

C30H27NO4 — CID 10141039

IUPAC2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C30H27NO4/c32-27(33)20-34-25-16-9-10-21(19-25)18-24-15-7-8-17-26(24)30-31-28(22-11-3-1-4-12-22)29(35-30)23-13-5-2-6-14-23/h1-6,9-14,16-17,19,24H,7-8,15,18,20H2,(H,32,33)
InChIKeyQVZSFHJAGXKMMQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.90
Rot. Bonds8

About 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid

2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid (PubChem CID 10141039) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
PubChem CID10141039
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C30H27NO4/c32-27(33)20-34-25-16-9-10-21(19-25)18-24-15-7-8-17-26(24)30-31-28(22-11-3-1-4-12-22)29(35-30)23-13-5-2-6-14-23/h1-6,9-14,16-17,19,24H,7-8,15,18,20H2,(H,32,33)
InChIKeyQVZSFHJAGXKMMQ-UHFFFAOYSA-N
XLogP6.90
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid (CID 10141039) is 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is QVZSFHJAGXKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-27(33)20-34-25-16-9-10-21(19-25)18-24-15-7-8-17-26(24)30-31-28(22-11-3-1-4-12-22)29(35-30)23-13-5-2-6-14-23/h1-6,9-14,16-17,19,24H,7-8,15,18,20H2,(H,32,33).
What are the key properties of 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10141039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).