sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate

C30H26NNaO4 — CID 23685469

IUPACsodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
SMILESO=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIInChI=1S/C30H27NO4.Na/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);/q;+1/p-1/t24-;/m0./s1
InChIKeyDPECFBBZFTXROT-JIDHJSLPSA-M
MW487.53 g/mol
LogP2.57
Rot. Bonds8

About sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate

sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate (PubChem CID 23685469) has the molecular formula C30H26NNaO4 and a molecular weight of 487.53 g/mol. Its IUPAC name is sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
PubChem CID23685469
Molecular FormulaC30H26NNaO4
Molecular Weight487.53 g/mol
Exact Mass487.18
IUPAC Namesodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
SMILESO=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIInChI=1S/C30H27NO4.Na/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);/q;+1/p-1/t24-;/m0./s1
InChIKeyDPECFBBZFTXROT-JIDHJSLPSA-M
XLogP2.57
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
The IUPAC name of sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate (CID 23685469) is sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate is O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+].
What is the InChIKey of sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
The InChIKey is DPECFBBZFTXROT-JIDHJSLPSA-M. The full InChI is InChI=1S/C30H27NO4.Na/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);/q;+1/p-1/t24-;/m0./s1.
What are the key properties of sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate?
sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate has a molecular weight of 487.53 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 23685469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).