2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid

C28H27NO6 — CID 132501378

IUPAC2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid
SMILESCOc1ccc(C2=[13C](c3ccc(O)cc3)[15N](c3ccccc3C(=O)O)C([18OH])(CC(C)C)C2=O)cc1
InChIInChI=1S/C28H27NO6/c1-17(2)16-28(34)26(31)24(18-10-14-21(35-3)15-11-18)25(19-8-12-20(30)13-9-19)29(28)23-7-5-4-6-22(23)27(32)33/h4-15,17,30,34H,16H2,1-3H3,(H,32,33)/i25+1,29+1,34+2
InChIKeyHZLLATCYPCBGEE-NVBTYJDYSA-N
MW477.51 g/mol
LogP4.79
Rot. Bonds7

About 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid

2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid (PubChem CID 132501378) has the molecular formula C28H27NO6 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid.

Molecular Properties

Compound Name2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid
PubChem CID132501378
Molecular FormulaC28H27NO6
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid
SMILESCOc1ccc(C2=[13C](c3ccc(O)cc3)[15N](c3ccccc3C(=O)O)C([18OH])(CC(C)C)C2=O)cc1
InChIInChI=1S/C28H27NO6/c1-17(2)16-28(34)26(31)24(18-10-14-21(35-3)15-11-18)25(19-8-12-20(30)13-9-19)29(28)23-7-5-4-6-22(23)27(32)33/h4-15,17,30,34H,16H2,1-3H3,(H,32,33)/i25+1,29+1,34+2
InChIKeyHZLLATCYPCBGEE-NVBTYJDYSA-N
XLogP4.79
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid?
The IUPAC name of 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid (CID 132501378) is 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid.
What is the SMILES notation for 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid?
The canonical SMILES for 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid is COc1ccc(C2=[13C](c3ccc(O)cc3)[15N](c3ccccc3C(=O)O)C([18OH])(CC(C)C)C2=O)cc1.
What is the InChIKey of 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid?
The InChIKey is HZLLATCYPCBGEE-NVBTYJDYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-17(2)16-28(34)26(31)24(18-10-14-21(35-3)15-11-18)25(19-8-12-20(30)13-9-19)29(28)23-7-5-4-6-22(23)27(32)33/h4-15,17,30,34H,16H2,1-3H3,(H,32,33)/i25+1,29+1,34+2.
What are the key properties of 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid?
2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid has a molecular weight of 477.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2-(2-methylpropyl)-2-(18O)oxidanyl-3-oxo(513C,115N)pyrrol-1-yl](18O)benzoic acid is sourced from PubChem (CID 132501378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).