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

C30H27NO5 — CID 70249541

IUPAC2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C[C@@]2(O)CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C30H27NO5/c32-26(33)20-35-24-15-9-10-21(18-24)19-30(34)17-8-7-16-25(30)29-31-27(22-11-3-1-4-12-22)28(36-29)23-13-5-2-6-14-23/h1-6,9-16,18,34H,7-8,17,19-20H2,(H,32,33)/t30-/m0/s1
InChIKeyOCVUHVQCODFTKG-PMERELPUSA-N
MW481.55 g/mol
LogP6.01
Rot. Bonds8

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

2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid (PubChem CID 70249541) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
PubChem CID70249541
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Name2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C[C@@]2(O)CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C30H27NO5/c32-26(33)20-35-24-15-9-10-21(18-24)19-30(34)17-8-7-16-25(30)29-31-27(22-11-3-1-4-12-22)28(36-29)23-13-5-2-6-14-23/h1-6,9-16,18,34H,7-8,17,19-20H2,(H,32,33)/t30-/m0/s1
InChIKeyOCVUHVQCODFTKG-PMERELPUSA-N
XLogP6.01
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid (CID 70249541) is 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(C[C@@]2(O)CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is OCVUHVQCODFTKG-PMERELPUSA-N. The full InChI is InChI=1S/C30H27NO5/c32-26(33)20-35-24-15-9-10-21(18-24)19-30(34)17-8-7-16-25(30)29-31-27(22-11-3-1-4-12-22)28(36-29)23-13-5-2-6-14-23/h1-6,9-16,18,34H,7-8,17,19-20H2,(H,32,33)/t30-/m0/s1.
What are the key properties of 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 481.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70249541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).